2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid

C23H24N2O2S — CID 66955977

IUPAC2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(Sc2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C23H24N2O2S/c1-4-8-19(22(26)27)20-16(3)24-23(28-18-9-6-5-7-10-18)25-21(20)17-13-11-15(2)12-14-17/h5-7,9-14,19H,4,8H2,1-3H3,(H,26,27)
InChIKeyYAKPDSXXAYCGGA-UHFFFAOYSA-N
MW392.52 g/mol
LogP5.88
Rot. Bonds7

About 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid

2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid (PubChem CID 66955977) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid
PubChem CID66955977
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(Sc2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C23H24N2O2S/c1-4-8-19(22(26)27)20-16(3)24-23(28-18-9-6-5-7-10-18)25-21(20)17-13-11-15(2)12-14-17/h5-7,9-14,19H,4,8H2,1-3H3,(H,26,27)
InChIKeyYAKPDSXXAYCGGA-UHFFFAOYSA-N
XLogP5.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate
CID 66955966
2-[2-(benzylamino)-4-methyl-6-(4-methylphenyl)pyrimidin-5-yl]pentanoic acid
CID 66955986
2-(2-chloro-4-methyl-6-phenylpyrimidin-5-yl)pentanoic acid
CID 123767989
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-(3-phenoxypiperidin-1-yl)pyrimidin-5-yl]pentanoic acid
CID 50995183
2-[4-(1H-indol-6-yl)-6-methyl-2-phenylpyrimidin-5-yl]pentanoic acid
CID 66955372
2-[10-(1-carboxybutyl)anthracen-9-yl]pentanoic acid
CID 151443637
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
2-[2-methyl-4-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[g]quinolin-3-yl]pentanoic acid
CID 57331759
2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid
CID 45115574
2-(2-tert-butyl-5-methyl-7-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)pentanoic acid
CID 67257531

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid (CID 66955977) is 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(Sc2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid?
The InChIKey is YAKPDSXXAYCGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-4-8-19(22(26)27)20-16(3)24-23(28-18-9-6-5-7-10-18)25-21(20)17-13-11-15(2)12-14-17/h5-7,9-14,19H,4,8H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid?
2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid has a molecular weight of 392.52 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 66955977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).