4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one

C17H22N4O — CID 154779983

IUPAC4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCCN(Cc3ccccc3)CC2)cc(=O)[nH]1
InChIInChI=1S/C17H22N4O/c1-14-18-16(12-17(22)19-14)21-9-5-8-20(10-11-21)13-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,18,19,22)
InChIKeyOVUFYZPTNRGXGW-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.79
Rot. Bonds3

About 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one

4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 154779983) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
PubChem CID154779983
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCCN(Cc3ccccc3)CC2)cc(=O)[nH]1
InChIInChI=1S/C17H22N4O/c1-14-18-16(12-17(22)19-14)21-9-5-8-20(10-11-21)13-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,18,19,22)
InChIKeyOVUFYZPTNRGXGW-UHFFFAOYSA-N
XLogP1.79
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 136958795
2-methyl-4-(4-propylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957344
2-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1H-pyrimidin-6-one
CID 136957952
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]ethanethioamide
CID 136973219
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
CID 130624204
4-[4-(5-aminopentyl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136972676
2-methyl-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135592113
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
2-[[3-(4-benzyl-1,4-diazepan-1-yl)phenyl]sulfanylamino]-4-(2,6-dimethylphenyl)-1H-pyrimidin-6-one
CID 167013928
4-(4-benzylpiperazin-1-yl)-1H-quinolin-2-one
CID 13317108
6-(4-benzylpiperazin-1-yl)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360619

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one (CID 154779983) is 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one is Cc1nc(N2CCCN(Cc3ccccc3)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is OVUFYZPTNRGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-14-18-16(12-17(22)19-14)21-9-5-8-20(10-11-21)13-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,18,19,22).
What are the key properties of 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one?
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 298.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154779983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).