2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one

C29H29ClN4O — CID 135644686

IUPAC2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN4O/c1-21-26(20-22-12-14-25(30)15-13-22)28(35)32-29(31-21)34-18-16-33(17-19-34)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-20H2,1H3,(H,31,32,35)
InChIKeyCMNZUUITNJMTNT-UHFFFAOYSA-N
MW485.03 g/mol
LogP5.23
Rot. Bonds6

About 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one

2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135644686) has the molecular formula C29H29ClN4O and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135644686
Molecular FormulaC29H29ClN4O
Molecular Weight485.03 g/mol
Exact Mass484.20
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C29H29ClN4O/c1-21-26(20-22-12-14-25(30)15-13-22)28(35)32-29(31-21)34-18-16-33(17-19-34)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-20H2,1H3,(H,31,32,35)
InChIKeyCMNZUUITNJMTNT-UHFFFAOYSA-N
XLogP5.23
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-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-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135644719
5-[(4-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135644716
5-benzyl-4-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135417579
2-(4-benzylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135445386
4-methyl-5-[(4-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135644715
5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
CID 136779695
2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135624606
2-(4-benzhydrylpiperazin-1-yl)-4-(methoxymethyl)-5-prop-2-enyl-1H-pyrimidin-6-one
CID 135893912
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methyl-5-[(4-propan-2-ylphenyl)methyl]-1H-pyrimidin-6-one
CID 135587536
2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135571636
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 3592380
2-(4-benzylpiperazin-1-yl)-5-hexyl-4-methyl-1H-pyrimidin-6-one
CID 135762180

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one (CID 135644686) is 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one is Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CMNZUUITNJMTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O/c1-21-26(20-22-12-14-25(30)15-13-22)28(35)32-29(31-21)34-18-16-33(17-19-34)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-20H2,1H3,(H,31,32,35).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one?
2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 485.03 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135644686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).