methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate

C12H9Cl2N3O2S — CID 163243688

IUPACmethyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2nc(Cl)cc(Cl)n2)c1
InChIInChI=1S/C12H9Cl2N3O2S/c1-19-11(18)7-3-2-4-8(5-7)20-17-12-15-9(13)6-10(14)16-12/h2-6H,1H3,(H,15,16,17)
InChIKeySRQVUVBEYRMGRJ-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.69
Rot. Bonds4

About methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate

methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate (PubChem CID 163243688) has the molecular formula C12H9Cl2N3O2S and a molecular weight of 330.20 g/mol. Its IUPAC name is methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
PubChem CID163243688
Molecular FormulaC12H9Cl2N3O2S
Molecular Weight330.20 g/mol
Exact Mass328.98
IUPAC Namemethyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SNc2nc(Cl)cc(Cl)n2)c1
InChIInChI=1S/C12H9Cl2N3O2S/c1-19-11(18)7-3-2-4-8(5-7)20-17-12-15-9(13)6-10(14)16-12/h2-6H,1H3,(H,15,16,17)
InChIKeySRQVUVBEYRMGRJ-UHFFFAOYSA-N
XLogP3.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate 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

methyl 3-[[4-chloro-6-(2,6-dimethylphenyl)-2-pyridinyl]amino]sulfanylbenzoate
CID 163242642
methyl 3-[[4-chloro-5-methyl-6-[2-methyl-6-(3-methylbutyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoate
CID 163243082
methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 3-[(5-amino-2-methoxy-3-pyridinyl)amino]sulfanylbenzoate
CID 166907598
methyl 2-(4,6-dichloropyrimidin-2-yl)pyridine-4-carboxylate
CID 131839676
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-isocyanatosulfanylbenzoate
CID 87069540
methyl 3-(2-methylpropylsulfanyl)benzoate
CID 118342668

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate?
The IUPAC name of methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate (CID 163243688) is methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate.
What is the SMILES notation for methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate?
The canonical SMILES for methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate is COC(=O)c1cccc(SNc2nc(Cl)cc(Cl)n2)c1.
What is the InChIKey of methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate?
The InChIKey is SRQVUVBEYRMGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2S/c1-19-11(18)7-3-2-4-8(5-7)20-17-12-15-9(13)6-10(14)16-12/h2-6H,1H3,(H,15,16,17).
What are the key properties of methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate?
methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate has a molecular weight of 330.20 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate is sourced from PubChem (CID 163243688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).