1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane

C21H29N5 — CID 112922182

IUPAC1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C21H29N5/c1-18-17-20(23-21(22-18)26-11-7-2-3-8-12-26)25-15-13-24(14-16-25)19-9-5-4-6-10-19/h4-6,9-10,17H,2-3,7-8,11-16H2,1H3
InChIKeyDZXSMTVPXSSOTM-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.49
Rot. Bonds3

About 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane

1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane (PubChem CID 112922182) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
PubChem CID112922182
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
SMILESCc1cc(N2CCN(c3ccccc3)CC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C21H29N5/c1-18-17-20(23-21(22-18)26-11-7-2-3-8-12-26)25-15-13-24(14-16-25)19-9-5-4-6-10-19/h4-6,9-10,17H,2-3,7-8,11-16H2,1H3
InChIKeyDZXSMTVPXSSOTM-UHFFFAOYSA-N
XLogP3.49
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
CID 112922347
1-[4-[6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914844
1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
4-phenyl-6-(4-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112934251
2,4-dimethyl-6-(4-phenylpiperazin-1-yl)pyrimidine;hydrochloride
CID 16805641
4-methyl-6-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 155980957
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109331556
2-[4-(3-methylphenyl)piperazin-1-yl]-4-phenyl-6-pyrrolidin-1-ylpyrimidine
CID 112934123
2-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 171334402
(5-methyl-1-phenylpyrazol-4-yl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339713

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane?
The IUPAC name of 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane (CID 112922182) is 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane.
What is the SMILES notation for 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane?
The canonical SMILES for 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane is Cc1cc(N2CCN(c3ccccc3)CC2)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane?
The InChIKey is DZXSMTVPXSSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-18-17-20(23-21(22-18)26-11-7-2-3-8-12-26)25-15-13-24(14-16-25)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 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane?
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane has a molecular weight of 351.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane is sourced from PubChem (CID 112922182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).