1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one

C27H31ClN4O — CID 42802580

IUPAC1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1nc(-c2ccc(Cl)cc2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccccc1
InChIInChI=1S/C27H31ClN4O/c1-19(2)17-25(33)31-13-15-32(16-14-31)27-24(18-21-7-5-4-6-8-21)20(3)29-26(30-27)22-9-11-23(28)12-10-22/h4-12,19H,13-18H2,1-3H3
InChIKeyRJJCKEOQLWTCCO-UHFFFAOYSA-N
MW463.03 g/mol
LogP5.39
Rot. Bonds6

About 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 42802580) has the molecular formula C27H31ClN4O and a molecular weight of 463.03 g/mol. Its IUPAC name is 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID42802580
Molecular FormulaC27H31ClN4O
Molecular Weight463.03 g/mol
Exact Mass462.22
IUPAC Name1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1nc(-c2ccc(Cl)cc2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccccc1
InChIInChI=1S/C27H31ClN4O/c1-19(2)17-25(33)31-13-15-32(16-14-31)27-24(18-21-7-5-4-6-8-21)20(3)29-26(30-27)22-9-11-23(28)12-10-22/h4-12,19H,13-18H2,1-3H3
InChIKeyRJJCKEOQLWTCCO-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
[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
4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42775146
(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 93226093
[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
(3S)-3,5,5-trimethyl-1-[4-[6-methyl-5-[(4-nitrophenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]hexan-1-one
CID 93122049
1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol
CID 46029580
1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 83282860
1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane
CID 42774947

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 42802580) is 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is Cc1nc(-c2ccc(Cl)cc2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccccc1.
What is the InChIKey of 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is RJJCKEOQLWTCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O/c1-19(2)17-25(33)31-13-15-32(16-14-31)27-24(18-21-7-5-4-6-8-21)20(3)29-26(30-27)22-9-11-23(28)12-10-22/h4-12,19H,13-18H2,1-3H3.
What are the key properties of 1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 463.03 g/mol, XLogP of 5.39, 6 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]-3-methylbutan-1-one is sourced from PubChem (CID 42802580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).