ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate

C15H13ClF2N2O2S — CID 19615536

IUPACethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)F)n1
InChIInChI=1S/C15H13ClF2N2O2S/c1-2-22-13(21)8-23-15-19-11(7-12(20-15)14(17)18)9-3-5-10(16)6-4-9/h3-7,14H,2,8H2,1H3
InChIKeyWNROUFJPPNTKLW-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.39
Rot. Bonds6

About ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 19615536) has the molecular formula C15H13ClF2N2O2S and a molecular weight of 358.80 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID19615536
Molecular FormulaC15H13ClF2N2O2S
Molecular Weight358.80 g/mol
Exact Mass358.04
IUPAC Nameethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)F)n1
InChIInChI=1S/C15H13ClF2N2O2S/c1-2-22-13(21)8-23-15-19-11(7-12(20-15)14(17)18)9-3-5-10(16)6-4-9/h3-7,14H,2,8H2,1H3
InChIKeyWNROUFJPPNTKLW-UHFFFAOYSA-N
XLogP4.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate 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 ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 19615536) is ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)cc(C(F)F)n1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is WNROUFJPPNTKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O2S/c1-2-22-13(21)8-23-15-19-11(7-12(20-15)14(17)18)9-3-5-10(16)6-4-9/h3-7,14H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 358.80 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 19615536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).