4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid

C12H11FN4O4S — CID 167516948

IUPAC4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2ncc(C(=O)O)c(N)n2)cc1F
InChIInChI=1S/C12H11FN4O4S/c1-22(20,21)9-3-2-6(4-8(9)13)16-12-15-5-7(11(18)19)10(14)17-12/h2-5H,1H3,(H,18,19)(H3,14,15,16,17)
InChIKeyDXBPAFIEMYBPEK-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.04
Rot. Bonds4

About 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid

4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid (PubChem CID 167516948) has the molecular formula C12H11FN4O4S and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
PubChem CID167516948
Molecular FormulaC12H11FN4O4S
Molecular Weight326.31 g/mol
Exact Mass326.05
IUPAC Name4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Nc2ncc(C(=O)O)c(N)n2)cc1F
InChIInChI=1S/C12H11FN4O4S/c1-22(20,21)9-3-2-6(4-8(9)13)16-12-15-5-7(11(18)19)10(14)17-12/h2-5H,1H3,(H,18,19)(H3,14,15,16,17)
InChIKeyDXBPAFIEMYBPEK-UHFFFAOYSA-N
XLogP1.04
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517434
2-N-(3-fluoro-4-methylsulfonylphenyl)-5-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 167516675
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517401
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
1-[4-amino-2-(4-methylanilino)pyrimidin-5-yl]ethanone
CID 143902091
5-methyl-2-N-(6-methylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
CID 141275069
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83182017
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidine-2,4-diamine
CID 167517266
2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 167517678
2-N-(3-methyl-4-methylsulfonylphenyl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517555
4-amino-2-[4-[[2-(methylamino)-2-oxoethyl]amino]anilino]pyrimidine-5-carboxamide
CID 66792158

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid (CID 167516948) is 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid is CS(=O)(=O)c1ccc(Nc2ncc(C(=O)O)c(N)n2)cc1F.
What is the InChIKey of 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid?
The InChIKey is DXBPAFIEMYBPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4S/c1-22(20,21)9-3-2-6(4-8(9)13)16-12-15-5-7(11(18)19)10(14)17-12/h2-5H,1H3,(H,18,19)(H3,14,15,16,17).
What are the key properties of 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid?
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167516948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).