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

C30H32N4O — CID 135644719

IUPAC2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2c(C)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C30H32N4O/c1-22-13-15-24(16-14-22)21-27-23(2)31-30(32-29(27)35)34-19-17-33(18-20-34)28(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,28H,17-21H2,1-2H3,(H,31,32,35)
InChIKeyXCKQQSPCTKJPIE-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.89
Rot. Bonds6

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

2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135644719) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135644719
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2c(C)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C30H32N4O/c1-22-13-15-24(16-14-22)21-27-23(2)31-30(32-29(27)35)34-19-17-33(18-20-34)28(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,28H,17-21H2,1-2H3,(H,31,32,35)
InChIKeyXCKQQSPCTKJPIE-UHFFFAOYSA-N
XLogP4.89
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135644686
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-benzyl-4-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135417579
2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135624606
2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one
CID 135571636
5-[(4-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135644716
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
5-[(4-bromophenyl)methyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135687595
2-(4-benzylpiperazin-1-yl)-5-hexyl-4-methyl-1H-pyrimidin-6-one
CID 135762180
5-benzyl-2-cyclopropyl-4-methyl-1H-pyrimidin-6-one
CID 136910492

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one (CID 135644719) is 2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2c(C)nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is XCKQQSPCTKJPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O/c1-22-13-15-24(16-14-22)21-27-23(2)31-30(32-29(27)35)34-19-17-33(18-20-34)28(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,28H,17-21H2,1-2H3,(H,31,32,35).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one?
2-(4-benzhydrylpiperazin-1-yl)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 464.61 g/mol, XLogP of 4.89, 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)-4-methyl-5-[(4-methylphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135644719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).