2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

C15H18N4O — CID 136965871

IUPAC2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(NCc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C15H18N4O/c20-14-12-6-8-16-9-7-13(12)18-15(19-14)17-10-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H2,17,18,19,20)
InChIKeyVAIIVFCLUAIRHN-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.07
Rot. Bonds3

About 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (PubChem CID 136965871) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
PubChem CID136965871
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(NCc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C15H18N4O/c20-14-12-6-8-16-9-7-13(12)18-15(19-14)17-10-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H2,17,18,19,20)
InChIKeyVAIIVFCLUAIRHN-UHFFFAOYSA-N
XLogP1.07
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611942
6-benzyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383007
2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965856
4-amino-2-(benzylamino)-5-nitroso-1H-pyrimidin-6-one
CID 137267829
6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one
CID 136701605
4-(benzylamino)-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepine-2-thione
CID 117102430
2-(1-phenylcyclopropyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one;hydrochloride
CID 167523966
2-[(1-methyl-4-phenylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;dihydrochloride
CID 154896242
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965778
2-(2,3-dihydroindol-1-yl)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965872
N-benzyl-2-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 117102079
2-(naphthalen-1-ylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135611977

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one (CID 136965871) is 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is O=c1[nH]c(NCc2ccccc2)nc2c1CCNCC2.
What is the InChIKey of 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is VAIIVFCLUAIRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c20-14-12-6-8-16-9-7-13(12)18-15(19-14)17-10-11-4-2-1-3-5-11/h1-5,16H,6-10H2,(H2,17,18,19,20).
What are the key properties of 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one?
2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 270.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136965871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).