[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone

C24H25ClN4O — CID 1027241

IUPAC[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C24H25ClN4O/c1-17-22(16-19-6-4-3-5-7-19)23(27-18(2)26-17)28-12-14-29(15-13-28)24(30)20-8-10-21(25)11-9-20/h3-11H,12-16H2,1-2H3
InChIKeyHFOLKXNDJJUKHK-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.30
Rot. Bonds4

About [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone

[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 1027241) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID1027241
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C24H25ClN4O/c1-17-22(16-19-6-4-3-5-7-19)23(27-18(2)26-17)28-12-14-29(15-13-28)24(30)20-8-10-21(25)11-9-20/h3-11H,12-16H2,1-2H3
InChIKeyHFOLKXNDJJUKHK-UHFFFAOYSA-N
XLogP4.30
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578
(4-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027091
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 3592380
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone (CID 1027241) is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone is Cc1nc(C)c(Cc2ccccc2)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is HFOLKXNDJJUKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-17-22(16-19-6-4-3-5-7-19)23(27-18(2)26-17)28-12-14-29(15-13-28)24(30)20-8-10-21(25)11-9-20/h3-11H,12-16H2,1-2H3.
What are the key properties of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone?
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 420.94 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 1027241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).