5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid

C13H11ClN2O4S — CID 14601113

IUPAC5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2ccc(Cl)cc2C(=O)O)n1
InChIInChI=1S/C13H11ClN2O4S/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyVYTLPOJAYMWZKT-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.00
Rot. Bonds5

About 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid

5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 14601113) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID14601113
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2ccc(Cl)cc2C(=O)O)n1
InChIInChI=1S/C13H11ClN2O4S/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyVYTLPOJAYMWZKT-UHFFFAOYSA-N
XLogP3.00
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 69231966
2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 165360472
2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
CID 139146085
(4-chlorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 708347
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
2-(2-aminophenyl)sulfanyl-5-chlorobenzoic acid
CID 1201728
potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
CID 165360477
methyl 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
CID 1214892
2-amino-5-chloro-N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 107624336
2-[4-(carboxymethyl)phenyl]sulfanyl-5-chlorobenzoic acid
CID 91876940
5-chloro-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 62989660

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (CID 14601113) is 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is COc1cc(OC)nc(Sc2ccc(Cl)cc2C(=O)O)n1.
What is the InChIKey of 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is VYTLPOJAYMWZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-19-10-6-11(20-2)16-13(15-10)21-9-4-3-7(14)5-8(9)12(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 326.76 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 14601113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).