2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one

C23H30ClN3O — CID 135006417

IUPAC2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one
SMILESCCC(C(=O)C1CCCCC1)N(Cc1ccc(Cl)cc1)c1cc(C)nc(C)n1
InChIInChI=1S/C23H30ClN3O/c1-4-21(23(28)19-8-6-5-7-9-19)27(15-18-10-12-20(24)13-11-18)22-14-16(2)25-17(3)26-22/h10-14,19,21H,4-9,15H2,1-3H3
InChIKeyKTWSVLIBDIARKF-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.68
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one

2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one (PubChem CID 135006417) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one
PubChem CID135006417
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one
SMILESCCC(C(=O)C1CCCCC1)N(Cc1ccc(Cl)cc1)c1cc(C)nc(C)n1
InChIInChI=1S/C23H30ClN3O/c1-4-21(23(28)19-8-6-5-7-9-19)27(15-18-10-12-20(24)13-11-18)22-14-16(2)25-17(3)26-22/h10-14,19,21H,4-9,15H2,1-3H3
InChIKeyKTWSVLIBDIARKF-UHFFFAOYSA-N
XLogP5.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)benzamide
CID 23027245
N'-[5-acetyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]-N,N-dimethylimidoformamide
CID 3241779
N-2,6-bis4-chlorophenyl)pyrimidin-4-yl)butyramide
CID 50940987
4-[[[4-(Benzylamino)-6-(4-chlorophenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724811
N-[2-(4-chlorophenyl)ethyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223321
2-(4-Chlorophenyl)-1-{4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 91892364
4-[[[4-[(2-Chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724786
4-[[[4-[(3-Chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724791
4-[[[4-[(4-Chlorophenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 118724797
4-(4-Chlorophenyl)-7-(cyclohexylmethyl)-2-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134789239
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)methyl)phenyl)-N-methyl-N-propylacetamide
CID 90338489
4-{4-[(2-Chlorophenyl)acetyl]piperazin-1-yl}-2-methyl-6-(trifluoromethyl)pyrimidine
CID 91631631

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one (CID 135006417) is 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one is CCC(C(=O)C1CCCCC1)N(Cc1ccc(Cl)cc1)c1cc(C)nc(C)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one?
The InChIKey is KTWSVLIBDIARKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-4-21(23(28)19-8-6-5-7-9-19)27(15-18-10-12-20(24)13-11-18)22-14-16(2)25-17(3)26-22/h10-14,19,21H,4-9,15H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one?
2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one has a molecular weight of 399.97 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(2,6-dimethylpyrimidin-4-yl)amino]-1-cyclohexylbutan-1-one is sourced from PubChem (CID 135006417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).