2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one

C17H21N3O — CID 136764405

IUPAC2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
SMILESCc1c(-c2ccccc2)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C17H21N3O/c1-13-15(14-9-5-4-6-10-14)18-17(19-16(13)21)20-11-7-2-3-8-12-20/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,18,19,21)
InChIKeyQLEJXMQZFZBHOT-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.13
Rot. Bonds2

About 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one

2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136764405) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
PubChem CID136764405
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
SMILESCc1c(-c2ccccc2)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C17H21N3O/c1-13-15(14-9-5-4-6-10-14)18-17(19-16(13)21)20-11-7-2-3-8-12-20/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,18,19,21)
InChIKeyQLEJXMQZFZBHOT-UHFFFAOYSA-N
XLogP3.13
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(methylamino)-4-phenyl-1H-pyrimidin-6-one
CID 137000220
4-phenyl-2-(4-phenylpiperazin-1-yl)-5-propyl-1H-pyrimidin-6-one
CID 135644964
5-phenyl-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135873029
5-fluoro-2-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-4-phenyl-1H-pyrimidin-6-one
CID 155799018
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135846108
5-methyl-4-phenyl-2-pyrrolidin-2-yl-1H-pyrimidin-6-one
CID 136764448
4-[1-(2,6-difluorophenyl)cyclopropyl]-5-methyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 137250031
5-(4-phenylphenyl)-2-piperidin-1-yl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135659156
2-(2-chlorophenyl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764407
5-naphthalen-1-yl-4-phenyl-2-pyrrolidin-1-yl-1H-imidazole
CID 141382798
5-methyl-2-phenyl-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135753934
5-methyl-4-phenyl-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136764386

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one (CID 136764405) is 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one is Cc1c(-c2ccccc2)nc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is QLEJXMQZFZBHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13-15(14-9-5-4-6-10-14)18-17(19-16(13)21)20-11-7-2-3-8-12-20/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,18,19,21).
What are the key properties of 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one?
2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 283.38 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136764405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).