1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile

C15H18N4O — CID 97404614

IUPAC1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile
SMILESCc1nc(C)c2c(n1)CCN(C(=O)C1(C#N)CC1)CC2
InChIInChI=1S/C15H18N4O/c1-10-12-3-7-19(14(20)15(9-16)5-6-15)8-4-13(12)18-11(2)17-10/h3-8H2,1-2H3
InChIKeyKOFISYDXTGVOCY-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.32
Rot. Bonds1

About 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile

1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile (PubChem CID 97404614) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile
PubChem CID97404614
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile
SMILESCc1nc(C)c2c(n1)CCN(C(=O)C1(C#N)CC1)CC2
InChIInChI=1S/C15H18N4O/c1-10-12-3-7-19(14(20)15(9-16)5-6-15)8-4-13(12)18-11(2)17-10/h3-8H2,1-2H3
InChIKeyKOFISYDXTGVOCY-UHFFFAOYSA-N
XLogP1.32
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile (CID 97404614) is 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile is Cc1nc(C)c2c(n1)CCN(C(=O)C1(C#N)CC1)CC2.
What is the InChIKey of 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile?
The InChIKey is KOFISYDXTGVOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-10-12-3-7-19(14(20)15(9-16)5-6-15)8-4-13(12)18-11(2)17-10/h3-8H2,1-2H3.
What are the key properties of 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile?
1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile has a molecular weight of 270.34 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 97404614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).