methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate

C13H10Cl2FN3O3S — CID 66953741

IUPACmethyl 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
InChIInChI=1S/C13H10Cl2FN3O3S/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/h3-4H,1-2H3,(H2,17,18,19)
InChIKeyLITWGZMMTSBMLB-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.70
Rot. Bonds3

About methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate

methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate (PubChem CID 66953741) has the molecular formula C13H10Cl2FN3O3S and a molecular weight of 378.21 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate
PubChem CID66953741
Molecular FormulaC13H10Cl2FN3O3S
Molecular Weight378.21 g/mol
Exact Mass376.98
IUPAC Namemethyl 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
InChIInChI=1S/C13H10Cl2FN3O3S/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/h3-4H,1-2H3,(H2,17,18,19)
InChIKeyLITWGZMMTSBMLB-UHFFFAOYSA-N
XLogP2.70
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate (CID 66953741) is methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate?
The InChIKey is LITWGZMMTSBMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FN3O3S/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/h3-4H,1-2H3,(H2,17,18,19).
What are the key properties of methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate has a molecular weight of 378.21 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 66953741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).