methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate

C14H14ClN3O2S — CID 3316055

IUPACmethyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1cc(Cl)nc(N(C)C)n1
InChIInChI=1S/C14H14ClN3O2S/c1-18(2)14-16-11(15)8-12(17-14)21-10-7-5-4-6-9(10)13(19)20-3/h4-8H,1-3H3
InChIKeyWKGNORIKXOKNBL-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate

methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate (PubChem CID 3316055) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate
PubChem CID3316055
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Namemethyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1cc(Cl)nc(N(C)C)n1
InChIInChI=1S/C14H14ClN3O2S/c1-18(2)14-16-11(15)8-12(17-14)21-10-7-5-4-6-9(10)13(19)20-3/h4-8H,1-3H3
InChIKeyWKGNORIKXOKNBL-UHFFFAOYSA-N
XLogP3.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate (CID 3316055) is methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1cc(Cl)nc(N(C)C)n1.
What is the InChIKey of methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate?
The InChIKey is WKGNORIKXOKNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-18(2)14-16-11(15)8-12(17-14)21-10-7-5-4-6-9(10)13(19)20-3/h4-8H,1-3H3.
What are the key properties of methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate?
methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate has a molecular weight of 323.81 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-(dimethylamino)pyrimidin-4-yl]sulfanylbenzoate is sourced from PubChem (CID 3316055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).