[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C27H31N5O — CID 42670917

IUPAC[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(-c2ncc(C(=O)N3CCCC3)c(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C27H31N5O/c1-21-8-7-11-23(18-21)25-28-19-24(27(33)32-12-5-6-13-32)26(29-25)31-16-14-30(15-17-31)20-22-9-3-2-4-10-22/h2-4,7-11,18-19H,5-6,12-17,20H2,1H3
InChIKeyFIYLQRIXEIUPSW-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.01
Rot. Bonds5

About [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42670917) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID42670917
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(-c2ncc(C(=O)N3CCCC3)c(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C27H31N5O/c1-21-8-7-11-23(18-21)25-28-19-24(27(33)32-12-5-6-13-32)26(29-25)31-16-14-30(15-17-31)20-22-9-3-2-4-10-22/h2-4,7-11,18-19H,5-6,12-17,20H2,1H3
InChIKeyFIYLQRIXEIUPSW-UHFFFAOYSA-N
XLogP4.01
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 42670767
2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669959
[4-[ethyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42821172
1-[4-[2-(3-methylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 97478193
4-(4-benzylpiperidin-1-yl)-N-cyclohexyl-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide
CID 42670939
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 55465377
2-(3-methylphenyl)-4-piperidin-1-yl-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide
CID 42670750
ethyl (3S)-1-[4-[benzyl(methyl)amino]-2-(3-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 93138282
2-phenyl-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669942
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 60527766
[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42672046
ethyl 2-(3-methylphenyl)-4-(4-quinolin-2-ylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 108776903

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 42670917) is [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is Cc1cccc(-c2ncc(C(=O)N3CCCC3)c(N3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FIYLQRIXEIUPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-21-8-7-11-23(18-21)25-28-19-24(27(33)32-12-5-6-13-32)26(29-25)31-16-14-30(15-17-31)20-22-9-3-2-4-10-22/h2-4,7-11,18-19H,5-6,12-17,20H2,1H3.
What are the key properties of [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 441.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperazin-1-yl)-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42670917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).