6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate

C23H16Cl4F2N6O5S2 — CID 159247865

IUPAC6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(S(C)=O)c2F)nc(N)c1Cl.Cc1c(F)sc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1Cl
InChIInChI=1S/C13H10Cl2FN3O3S.C10H6Cl2FN3O2S/c1-22-13(20)9-7(15)11(17)19-12(18-9)5-3-4-6(14)10(8(5)16)23(2)21;1-2-3(11)6(19-7(2)13)9-15-5(10(17)18)4(12)8(14)16-9/h3-4H,1-2H3,(H2,17,18,19);1H3,(H,17,18)(H2,14,15,16)
InChIKeyKUXHTALNYHJFNP-UHFFFAOYSA-N
MW700.36 g/mol
LogP5.94
Rot. Bonds5

About 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate

6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate (PubChem CID 159247865) has the molecular formula C23H16Cl4F2N6O5S2 and a molecular weight of 700.36 g/mol. Its IUPAC name is 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate
PubChem CID159247865
Molecular FormulaC23H16Cl4F2N6O5S2
Molecular Weight700.36 g/mol
Exact Mass697.93
IUPAC Name6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(S(C)=O)c2F)nc(N)c1Cl.Cc1c(F)sc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1Cl
InChIInChI=1S/C13H10Cl2FN3O3S.C10H6Cl2FN3O2S/c1-22-13(20)9-7(15)11(17)19-12(18-9)5-3-4-6(14)10(8(5)16)23(2)21;1-2-3(11)6(19-7(2)13)9-15-5(10(17)18)4(12)8(14)16-9/h3-4H,1-2H3,(H2,17,18,19);1H3,(H,17,18)(H2,14,15,16)
InChIKeyKUXHTALNYHJFNP-UHFFFAOYSA-N
XLogP5.94
TPSA184.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.36
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

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-2-fluoro-3-methylsulfanylphenyl)pyrimidine-4-carboxylic acid
CID 66954418
Methyl 6-amino-5-chloro-2-[4-chloro-2-fluoro-3-(trifluoromethylsulfanyl)phenyl]pyrimidine-4-carboxylate
CID 87213801
6-Amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylic acid
CID 141178475
6-Amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;ethyl 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylate
CID 158259868

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate?
The IUPAC name of 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate (CID 159247865) is 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(S(C)=O)c2F)nc(N)c1Cl.Cc1c(F)sc(-c2nc(N)c(Cl)c(C(=O)O)n2)c1Cl.
What is the InChIKey of 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate?
The InChIKey is KUXHTALNYHJFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3O3S.C10H6Cl2FN3O2S/c1-22-13(20)9-7(15)11(17)19-12(18-9)5-3-4-6(14)10(8(5)16)23(2)21;1-2-3(11)6(19-7(2)13)9-15-5(10(17)18)4(12)8(14)16-9/h3-4H,1-2H3,(H2,17,18,19);1H3,(H,17,18)(H2,14,15,16).
What are the key properties of 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate?
6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate has a molecular weight of 700.36 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 159247865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).