4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride

C12H12FN3O2S — CID 70926607

IUPAC4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
SMILESCSc1ncc(C(=O)O)c(Nc2ccccc2)n1.F
InChIInChI=1S/C12H11N3O2S.FH/c1-18-12-13-7-9(11(16)17)10(15-12)14-8-5-3-2-4-6-8;/h2-7H,1H3,(H,16,17)(H,13,14,15);1H
InChIKeyUUPYBLPNCRGWSD-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.79
Rot. Bonds4

About 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride

4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride (PubChem CID 70926607) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride.

Molecular Properties

Compound Name4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
PubChem CID70926607
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
SMILESCSc1ncc(C(=O)O)c(Nc2ccccc2)n1.F
InChIInChI=1S/C12H11N3O2S.FH/c1-18-12-13-7-9(11(16)17)10(15-12)14-8-5-3-2-4-6-8;/h2-7H,1H3,(H,16,17)(H,13,14,15);1H
InChIKeyUUPYBLPNCRGWSD-UHFFFAOYSA-N
XLogP2.79
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylthio)-N-phenyl-5-pyrimidinecarboxamide
CID 2231248
5-Pyrimidinecarboxylic acid, 4-(alpha,alpha,alpha-trifluoro-m-toluidino)-
CID 201641
Ethyl 4-[(3-fluorophenyl)amino]-2-methylthiopyrimidine-5-carboxylate
CID 762224
3-[3-[(2-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205
Ethyl 2-(methylthio)-4-(phenylamino)pyrimidine-5-carboxylate
CID 295672
US9579320, Example 37
CID 59199513
US9579320, Example 5
CID 59199536
Ethyl 4-anilino-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2745444
N-(3-fluorophenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 6489026
3-[3-[[5-Ethoxycarbonyl-2-(2-fluoroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172448699
3-[3-[[5-Ethoxycarbonyl-2-(4-fluoroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172454090
3-[3-[[5-Ethoxycarbonyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172460964

Frequently Asked Questions

What is the IUPAC name of 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride?
The IUPAC name of 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride (CID 70926607) is 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride.
What is the SMILES notation for 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride?
The canonical SMILES for 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride is CSc1ncc(C(=O)O)c(Nc2ccccc2)n1.F.
What is the InChIKey of 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride?
The InChIKey is UUPYBLPNCRGWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S.FH/c1-18-12-13-7-9(11(16)17)10(15-12)14-8-5-3-2-4-6-8;/h2-7H,1H3,(H,16,17)(H,13,14,15);1H.
What are the key properties of 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride?
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride has a molecular weight of 281.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride is sourced from PubChem (CID 70926607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).