3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol

C17H21ClN2O3S — CID 18966215

IUPAC3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol
SMILESCOc1cc(OC)nc(SC(CO)C(C)(C)c2cccc(Cl)c2)n1
InChIInChI=1S/C17H21ClN2O3S/c1-17(2,11-6-5-7-12(18)8-11)13(10-21)24-16-19-14(22-3)9-15(20-16)23-4/h5-9,13,21H,10H2,1-4H3
InChIKeyLWQNNLKXJQFVQG-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.58
Rot. Bonds7

About 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol

3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol (PubChem CID 18966215) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol
PubChem CID18966215
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol
SMILESCOc1cc(OC)nc(SC(CO)C(C)(C)c2cccc(Cl)c2)n1
InChIInChI=1S/C17H21ClN2O3S/c1-17(2,11-6-5-7-12(18)8-11)13(10-21)24-16-19-14(22-3)9-15(20-16)23-4/h5-9,13,21H,10H2,1-4H3
InChIKeyLWQNNLKXJQFVQG-UHFFFAOYSA-N
XLogP3.58
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol 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

3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol
CID 67842640
2-(4-chloro-2-methylphenoxy)-4-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-5,5-dimethylhexanoic acid
CID 67844355
4,6-dimethoxy-2-(3-phenyl-3-phenylmethoxybutan-2-yl)sulfanylpyrimidine
CID 67758278
3-(3,4-dichlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanal
CID 18966082
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-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol
CID 18966120
2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid
CID 154242025
5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
CID 14601113
1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
CID 118359606
2-(3-chlorophenyl)-4,4-dimethylpentan-2-ol
CID 10585384
potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
CID 165360477

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol?
The IUPAC name of 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol (CID 18966215) is 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol?
The canonical SMILES for 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol is COc1cc(OC)nc(SC(CO)C(C)(C)c2cccc(Cl)c2)n1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol?
The InChIKey is LWQNNLKXJQFVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-17(2,11-6-5-7-12(18)8-11)13(10-21)24-16-19-14(22-3)9-15(20-16)23-4/h5-9,13,21H,10H2,1-4H3.
What are the key properties of 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol?
3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol has a molecular weight of 368.89 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutan-1-ol is sourced from PubChem (CID 18966215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).