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

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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).