2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid

C16H17ClN2O2 — CID 123767989

IUPAC2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(Cl)nc1-c1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-3-7-12(15(20)21)13-10(2)18-16(17)19-14(13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,20,21)
InChIKeyMFOKBSKENQRVML-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.07
Rot. Bonds5

About 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid

2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid (PubChem CID 123767989) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid
PubChem CID123767989
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(Cl)nc1-c1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-3-7-12(15(20)21)13-10(2)18-16(17)19-14(13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,20,21)
InChIKeyMFOKBSKENQRVML-UHFFFAOYSA-N
XLogP4.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methyl-6-phenyl-2-(2-phenylethyl)pyrimidin-5-yl]pentanoic acid
CID 50997511
2-[4-methyl-2-phenyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]pentanoic acid
CID 66955893
2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid
CID 66955977
2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid
CID 66955986
2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
CID 66955372
2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid
CID 45115574
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
2-[4-methyl-6-(4-methylphenyl)-2-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid
CID 50995183
methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate
CID 66955966
2-(2-phenylphenyl)pentanoic acid
CID 67565626
2-(2,3-diamino-6-phenylphenyl)pentanoic acid
CID 57185698
2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
CID 50995730

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid?
The IUPAC name of 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid (CID 123767989) is 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid.
What is the SMILES notation for 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid?
The canonical SMILES for 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid is CCCC(C(=O)O)c1c(C)nc(Cl)nc1-c1ccccc1.
What is the InChIKey of 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid?
The InChIKey is MFOKBSKENQRVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-3-7-12(15(20)21)13-10(2)18-16(17)19-14(13)11-8-5-4-6-9-11/h4-6,8-9,12H,3,7H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid?
2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid has a molecular weight of 304.78 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid is sourced from PubChem (CID 123767989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).