2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C15H16N2O — CID 4751530

IUPAC2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1cc(-c2ccccc2)nc2n1CCCCC2
InChIInChI=1S/C15H16N2O/c18-15-11-13(12-7-3-1-4-8-12)16-14-9-5-2-6-10-17(14)15/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyIOMCXTDGCYHPCX-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.64
Rot. Bonds1

About 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 4751530) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID4751530
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1cc(-c2ccccc2)nc2n1CCCCC2
InChIInChI=1S/C15H16N2O/c18-15-11-13(12-7-3-1-4-8-12)16-14-9-5-2-6-10-17(14)15/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyIOMCXTDGCYHPCX-UHFFFAOYSA-N
XLogP2.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenyl-2H-pyrido(1,2-A)pyrimidin-2-one
CID 3813423
8-methyl-2-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 377423
2-Ethyl-6-phenyl-4(3H)-pyrimidinone
CID 135473407
7,9-Dichloro-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 288319
6-ethyl-6-methyl-5,6,10,11,12,13-hexahydroazepino[2,1-b]benzo[h]quinazolin-7(9H)-one
CID 663575
8-Ethyl-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 44622576
2-phenyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 291529
7-Cyclopropyl-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 56647940
2,7-Diphenylpyrido[1,2-a]pyrimidin-4-one
CID 56647941
2-{[benzyl(methyl)amino]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 45851229
2-(4-Fluorobenzylidene)-2,5,6,7,8,9-hexahydro-3h-imidazo(1,2-a)azepin-3-one
CID 2324249
8-Ethyl-3-methyl-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 56647938

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 4751530) is 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is O=c1cc(-c2ccccc2)nc2n1CCCCC2.
What is the InChIKey of 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is IOMCXTDGCYHPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c18-15-11-13(12-7-3-1-4-8-12)16-14-9-5-2-6-10-17(14)15/h1,3-4,7-8,11H,2,5-6,9-10H2.
What are the key properties of 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 240.31 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 4751530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).