[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone

C22H29N5O — CID 109331556

IUPAC[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccc3)CC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C22H29N5O/c1-18-17-20(24-22(23-18)27-11-7-2-3-8-12-27)21(28)26-15-13-25(14-16-26)19-9-5-4-6-10-19/h4-6,9-10,17H,2-3,7-8,11-16H2,1H3
InChIKeyWXQSLNGKTQQXAQ-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.13
Rot. Bonds3

About [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone

[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 109331556) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID109331556
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccc3)CC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C22H29N5O/c1-18-17-20(24-22(23-18)27-11-7-2-3-8-12-27)21(28)26-15-13-25(14-16-26)19-9-5-4-6-10-19/h4-6,9-10,17H,2-3,7-8,11-16H2,1H3
InChIKeyWXQSLNGKTQQXAQ-UHFFFAOYSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone 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

[4-(3-methylphenyl)piperazin-1-yl]-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109322306
azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109332175
[2-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109331562
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297509
(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109321596
4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112922182
[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109319693
[6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322434
1-[4-[6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914844
[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109331558
[6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109332039

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 109331556) is [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)nc(N2CCCCCC2)n1.
What is the InChIKey of [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is WXQSLNGKTQQXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-18-17-20(24-22(23-18)27-11-7-2-3-8-12-27)21(28)26-15-13-25(14-16-26)19-9-5-4-6-10-19/h4-6,9-10,17H,2-3,7-8,11-16H2,1H3.
What are the key properties of [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 379.51 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 109331556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).