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

C23H23ClN4O — CID 42802457

IUPAC(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cccc(-c2nc(C)cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)n2)c1
InChIInChI=1S/C23H23ClN4O/c1-16-5-3-6-18(13-16)22-25-17(2)14-21(26-22)27-9-11-28(12-10-27)23(29)19-7-4-8-20(24)15-19/h3-8,13-15H,9-12H2,1-2H3
InChIKeyHDZIYJZHYKGBAT-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.38
Rot. Bonds3

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

(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42802457) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42802457
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1cccc(-c2nc(C)cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)n2)c1
InChIInChI=1S/C23H23ClN4O/c1-16-5-3-6-18(13-16)22-25-17(2)14-21(26-22)27-9-11-28(12-10-27)23(29)19-7-4-8-20(24)15-19/h3-8,13-15H,9-12H2,1-2H3
InChIKeyHDZIYJZHYKGBAT-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840767
(3,4-dichlorophenyl)-[4-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802674
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-2-ylmethanone
CID 42802388
N-(3-chlorophenyl)-4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802773
(3-chlorophenyl)-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473262
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666881
(3-chlorophenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133329963
4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42666927
(3-methylphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 70702517
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113080334
[4-[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 42802499

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42802457) is (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1cccc(-c2nc(C)cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)n2)c1.
What is the InChIKey of (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HDZIYJZHYKGBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-16-5-3-6-18(13-16)22-25-17(2)14-21(26-22)27-9-11-28(12-10-27)23(29)19-7-4-8-20(24)15-19/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 406.92 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[6-methyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42802457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).