2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile

C18H20N4O — CID 50961797

IUPAC2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile
SMILESCc1nc2c(c(=O)n1C)CCN(Cc1ccccc1C#N)CC2
InChIInChI=1S/C18H20N4O/c1-13-20-17-8-10-22(9-7-16(17)18(23)21(13)2)12-15-6-4-3-5-14(15)11-19/h3-6H,7-10,12H2,1-2H3
InChIKeyYZVSGVYCVFJIHN-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.56
Rot. Bonds2

About 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile

2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile (PubChem CID 50961797) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile
PubChem CID50961797
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile
SMILESCc1nc2c(c(=O)n1C)CCN(Cc1ccccc1C#N)CC2
InChIInChI=1S/C18H20N4O/c1-13-20-17-8-10-22(9-7-16(17)18(23)21(13)2)12-15-6-4-3-5-14(15)11-19/h3-6H,7-10,12H2,1-2H3
InChIKeyYZVSGVYCVFJIHN-UHFFFAOYSA-N
XLogP1.56
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile with MolForge

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Related Compounds

2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-(2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)pyridine-3-carbonitrile
CID 175648463
2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135917648
7-[(E)-hex-2-enyl]-2,3-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50978557
2-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 24929300
6-[(2-ethynylphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917747
2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135917662
2-[[2-(furan-2-yl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]methyl]benzonitrile
CID 135864355
2,3-dimethyl-6-[(3-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 175651292
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309231

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile (CID 50961797) is 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile is Cc1nc2c(c(=O)n1C)CCN(Cc1ccccc1C#N)CC2.
What is the InChIKey of 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile?
The InChIKey is YZVSGVYCVFJIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-20-17-8-10-22(9-7-16(17)18(23)21(13)2)12-15-6-4-3-5-14(15)11-19/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile?
2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile has a molecular weight of 308.38 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 50961797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).