6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid

C12H8Cl2FN3O3S — CID 141178475

IUPAC6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid
SMILESCS(=O)c1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1F
InChIInChI=1S/C12H8Cl2FN3O3S/c1-22(21)9-5(13)3-2-4(7(9)15)11-17-8(12(19)20)6(14)10(16)18-11/h2-3H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyUCAMXAGVVHHKNN-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.61
Rot. Bonds3

About 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid

6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid (PubChem CID 141178475) has the molecular formula C12H8Cl2FN3O3S and a molecular weight of 364.19 g/mol. Its IUPAC name is 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid
PubChem CID141178475
Molecular FormulaC12H8Cl2FN3O3S
Molecular Weight364.19 g/mol
Exact Mass362.96
IUPAC Name6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid
SMILESCS(=O)c1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1F
InChIInChI=1S/C12H8Cl2FN3O3S/c1-22(21)9-5(13)3-2-4(7(9)15)11-17-8(12(19)20)6(14)10(16)18-11/h2-3H,1H3,(H,19,20)(H2,16,17,18)
InChIKeyUCAMXAGVVHHKNN-UHFFFAOYSA-N
XLogP2.61
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-Amino-5-chloro-2-(4-chloro-2-fluorophenyl)pyrimidine-4-carboxylic acid
CID 25173542
6-Amino-2-[4-chloro-2-fluoro-3-(1-fluoroethyl)phenyl]-5-ethenylpyrimidine-4-carboxylic acid
CID 59432069
6-Amino-2-(4-chloro-2,3-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid
CID 59432085
6-Amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid
CID 59432089
6-Amino-2-[4-chloro-3-(difluoromethyl)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylic acid
CID 59432098
6-Amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid
CID 59432101
6-Amino-2-(4-chloro-2,5-difluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid
CID 59432113
6-Amino-2-(4-chloro-2-fluorophenyl)-5-ethenylpyrimidine-4-carboxylic acid
CID 59432117
6-Amino-5-chloro-2-(4-chloro-2-fluoro-3-methylthio-phenyl)pyrimidine-4-carboxylic acid methyl ester
CID 66953687
6-Amino-5-chloro-2-(4-chloro-2-fluoro-3-methanesulfinylphenyl)pyrimidine-4-carboxylic acid methyl ester
CID 66953741
6-Amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylic acid
CID 66953958
6-Amino-5-chloro-2-[4-chloro-3-(difluoromethyl)-2-fluorophenyl]pyrimidine-4-carboxylic acid
CID 66954047

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid (CID 141178475) is 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid is CS(=O)c1c(Cl)ccc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1F.
What is the InChIKey of 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is UCAMXAGVVHHKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FN3O3S/c1-22(21)9-5(13)3-2-4(7(9)15)11-17-8(12(19)20)6(14)10(16)18-11/h2-3H,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid?
6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 364.19 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 141178475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).