2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid

C18H21N3O2S — CID 16661852

IUPAC2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(SC2CCCCC2)n1
InChIInChI=1S/C18H21N3O2S/c1-12-11-16(20-15-10-6-5-9-14(15)17(22)23)21-18(19-12)24-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyUUTUJUGGOZLECT-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.65
Rot. Bonds5

About 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid

2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 16661852) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid
PubChem CID16661852
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc(Nc2ccccc2C(=O)O)nc(SC2CCCCC2)n1
InChIInChI=1S/C18H21N3O2S/c1-12-11-16(20-15-10-6-5-9-14(15)17(22)23)21-18(19-12)24-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyUUTUJUGGOZLECT-UHFFFAOYSA-N
XLogP4.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194569
2-[[6-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 91900822
2-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194649
2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 71352960
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194821
2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194565
2-[[2-(4-ethylanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194644
2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194614
2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194573
2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid
CID 23883210

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid (CID 16661852) is 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid is Cc1cc(Nc2ccccc2C(=O)O)nc(SC2CCCCC2)n1.
What is the InChIKey of 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is UUTUJUGGOZLECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-11-16(20-15-10-6-5-9-14(15)17(22)23)21-18(19-12)24-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid?
2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 343.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylsulfanyl-6-methylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 16661852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).