ZD9

2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one

Created:	2011-06-30
Last modified:	2011-06-30

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2 entries where ZD9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	6

2D diagram of ZD9

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Chemical Component Summary
Name	2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	2,7-dimethyl-6-[(prop-1-ynylamino)methyl]-3H-quinazolin-4-one
Formula	C₁₄ H₁₅ N₃ O
Molecular Weight	241.288
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2cc(c(cc2N=C(N1)C)C)CNC#CC
SMILES	CACTVS	3.370	CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C
SMILES	OpenEye OEToolkits	1.7.2	CC#CNCc1cc2c(cc1C)N=C(NC2=O)C
Canonical SMILES	CACTVS	3.370	CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC#CNCc1cc2c(cc1C)N=C(NC2=O)C
InChI	InChI	1.03	InChI=1S/C14H15N3O/c1-4-5-15-8-11-7-12-13(6-9(11)2)16-10(3)17-14(12)18/h6-7,15H,8H2,1-3H3,(H,16,17,18)
InChIKey	InChI	1.03	VHJQNTIPWBTKDM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566802, 54579917

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