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

C15H18ClN3O5S — CID 165360472

IUPAC2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1.NCCO
InChIInChI=1S/C13H11ClN2O4S.C2H7NO/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;3-1-2-4/h3-6H,1-2H3,(H,17,18);4H,1-3H2
InChIKeyVSAOAGJXKKTKDX-UHFFFAOYSA-N
MW387.85 g/mol
LogP1.93
Rot. Bonds6

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

2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 165360472) has the molecular formula C15H18ClN3O5S and a molecular weight of 387.85 g/mol. Its IUPAC name is 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID165360472
Molecular FormulaC15H18ClN3O5S
Molecular Weight387.85 g/mol
Exact Mass387.07
IUPAC Name2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1.NCCO
InChIInChI=1S/C13H11ClN2O4S.C2H7NO/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;3-1-2-4/h3-6H,1-2H3,(H,17,18);4H,1-3H2
InChIKeyVSAOAGJXKKTKDX-UHFFFAOYSA-N
XLogP1.93
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 69231966
potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
CID 165360477
[(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
CID 162455421
5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 14601113
2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
CID 139146085
6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine
CID 67735937
2-chloro-6-(2,5-dimethylphenyl)sulfanylbenzoic acid
CID 55106047
2-chloro-6-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 63513504
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4-prop-2-enoxypyridine-3-carboxylic acid
CID 139645963
3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol
CID 18966215
benzyl 2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)amino]benzoate
CID 19876588
ethyl (E)-3-[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]prop-2-enoate
CID 67894006

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid (CID 165360472) is 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1.NCCO.
What is the InChIKey of 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is VSAOAGJXKKTKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S.C2H7NO/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;3-1-2-4/h3-6H,1-2H3,(H,17,18);4H,1-3H2.
What are the key properties of 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid?
2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 387.85 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 165360472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).