1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

C27H31ClN4O — CID 3592380

IUPAC1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H31ClN4O/c1-4-24(22-8-6-5-7-9-22)27(33)32-16-14-31(15-17-32)26-25(19(2)29-20(3)30-26)18-21-10-12-23(28)13-11-21/h5-13,24H,4,14-18H2,1-3H3
InChIKeyUJCGDFXXGSMKEM-UHFFFAOYSA-N
MW463.03 g/mol
LogP5.18
Rot. Bonds6

About 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one

1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 3592380) has the molecular formula C27H31ClN4O and a molecular weight of 463.03 g/mol. Its IUPAC name is 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID3592380
Molecular FormulaC27H31ClN4O
Molecular Weight463.03 g/mol
Exact Mass462.22
IUPAC Name1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H31ClN4O/c1-4-24(22-8-6-5-7-9-22)27(33)32-16-14-31(15-17-32)26-25(19(2)29-20(3)30-26)18-21-10-12-23(28)13-11-21/h5-13,24H,4,14-18H2,1-3H3
InChIKeyUJCGDFXXGSMKEM-UHFFFAOYSA-N
XLogP5.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.03
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 46131663
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578
(2S)-1-[4-[5-benzyl-6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122418
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
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)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one (CID 3592380) is 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is UJCGDFXXGSMKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O/c1-4-24(22-8-6-5-7-9-22)27(33)32-16-14-31(15-17-32)26-25(19(2)29-20(3)30-26)18-21-10-12-23(28)13-11-21/h5-13,24H,4,14-18H2,1-3H3.
What are the key properties of 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one?
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 463.03 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 3592380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).