(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C28H33ClN4O — CID 83287131

IUPAC(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cccc(Cc2c(C)nc(CC(C)C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C28H33ClN4O/c1-19(2)16-26-30-21(4)24(18-22-9-7-8-20(3)17-22)27(31-26)32-12-14-33(15-13-32)28(34)23-10-5-6-11-25(23)29/h5-11,17,19H,12-16,18H2,1-4H3
InChIKeyMMWFHPRXBXXNCD-UHFFFAOYSA-N
MW477.05 g/mol
LogP5.50
Rot. Bonds6

About (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 83287131) has the molecular formula C28H33ClN4O and a molecular weight of 477.05 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID83287131
Molecular FormulaC28H33ClN4O
Molecular Weight477.05 g/mol
Exact Mass476.23
IUPAC Name(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cccc(Cc2c(C)nc(CC(C)C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C28H33ClN4O/c1-19(2)16-26-30-21(4)24(18-22-9-7-8-20(3)17-22)27(31-26)32-12-14-33(15-13-32)28(34)23-10-5-6-11-25(23)29/h5-11,17,19H,12-16,18H2,1-4H3
InChIKeyMMWFHPRXBXXNCD-UHFFFAOYSA-N
XLogP5.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83280422
cyclobutyl-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83280423
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287117
N-ethyl-4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 83282334
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
4-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)-6-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 91633186
(2-chlorophenyl)-[4-[6-ethyl-2-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83282911
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
[4-[2-butan-2-yl-5-[(2-chloro-6-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83286531
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
CID 42811079
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578
cyclopropyl-[4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83286462

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 83287131) is (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1cccc(Cc2c(C)nc(CC(C)C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)c1.
What is the InChIKey of (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is MMWFHPRXBXXNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O/c1-19(2)16-26-30-21(4)24(18-22-9-7-8-20(3)17-22)27(31-26)32-12-14-33(15-13-32)28(34)23-10-5-6-11-25(23)29/h5-11,17,19H,12-16,18H2,1-4H3.
What are the key properties of (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 477.05 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 83287131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).