1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one

C21H20ClN3O2 — CID 158336471

IUPAC1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one
SMILESCC(C)(O)CCC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H20ClN3O2/c1-21(2,27)10-9-19(26)18-12-17(14-5-7-16(22)8-6-14)24-20(25-18)15-4-3-11-23-13-15/h3-8,11-13,27H,9-10H2,1-2H3
InChIKeyGQQJFPOJCGEVGS-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.59
Rot. Bonds6

About 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one

1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one (PubChem CID 158336471) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one
PubChem CID158336471
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one
SMILESCC(C)(O)CCC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H20ClN3O2/c1-21(2,27)10-9-19(26)18-12-17(14-5-7-16(22)8-6-14)24-20(25-18)15-4-3-11-23-13-15/h3-8,11-13,27H,9-10H2,1-2H3
InChIKeyGQQJFPOJCGEVGS-UHFFFAOYSA-N
XLogP4.59
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
CID 156866263
6-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-2-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 142597563
[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl] butanoate
CID 175342086
2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 7337546
4-(4-chlorophenyl)-6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpyrimidine
CID 175342188
4-(4-chlorophenyl)-6-piperazin-1-yl-2-pyridin-3-ylpyrimidine;hydrochloride
CID 156865983
4-(2,6-diphenylpyrimidin-4-yl)-6-[4-[6-(2,6-diphenylpyrimidin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-2-pyridin-3-ylpyrimidine
CID 167146178
1-[4-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 175823757
methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 156866200
6-(4-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-3-oxo-2-pyridin-3-ylpyridazine-4-carboxamide
CID 135304049
6-methyl-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 62746595
cis-(1R,2S)-2-[[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]amino]cyclopentan-1-ol
CID 156865946

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one?
The IUPAC name of 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one (CID 158336471) is 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one?
The canonical SMILES for 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one is CC(C)(O)CCC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1.
What is the InChIKey of 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one?
The InChIKey is GQQJFPOJCGEVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-21(2,27)10-9-19(26)18-12-17(14-5-7-16(22)8-6-14)24-20(25-18)15-4-3-11-23-13-15/h3-8,11-13,27H,9-10H2,1-2H3.
What are the key properties of 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one?
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one has a molecular weight of 381.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-4-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 158336471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).