1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

C32H33ClN4O — CID 46131663

IUPAC1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)nc(C)c2Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C32H33ClN4O/c1-3-28(25-12-8-5-9-13-25)32(38)37-20-18-36(19-21-37)31-29(22-24-10-6-4-7-11-24)23(2)34-30(35-31)26-14-16-27(33)17-15-26/h4-17,28H,3,18-22H2,1-2H3
InChIKeyBUWKSHOEZKUGAJ-UHFFFAOYSA-N
MW525.10 g/mol
LogP6.54
Rot. Bonds7

About 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 46131663) has the molecular formula C32H33ClN4O and a molecular weight of 525.10 g/mol. Its IUPAC name is 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID46131663
Molecular FormulaC32H33ClN4O
Molecular Weight525.10 g/mol
Exact Mass524.23
IUPAC Name1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)nc(C)c2Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C32H33ClN4O/c1-3-28(25-12-8-5-9-13-25)32(38)37-20-18-36(19-21-37)31-29(22-24-10-6-4-7-11-24)23(2)34-30(35-31)26-14-16-27(33)17-15-26/h4-17,28H,3,18-22H2,1-2H3
InChIKeyBUWKSHOEZKUGAJ-UHFFFAOYSA-N
XLogP6.54
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 3592380
(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122418
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone
CID 4204225
(E)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42665262
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-cyclopropylmethanone
CID 5181766
[4-(5-benzyl-6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3452300
(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 93226093
(2S)-1-[4-[2-(3-fluorophenyl)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122424

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 46131663) is 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)nc(C)c2Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is BUWKSHOEZKUGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O/c1-3-28(25-12-8-5-9-13-25)32(38)37-20-18-36(19-21-37)31-29(22-24-10-6-4-7-11-24)23(2)34-30(35-31)26-14-16-27(33)17-15-26/h4-17,28H,3,18-22H2,1-2H3.
What are the key properties of 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 525.10 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 46131663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).