4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine

C18H13Cl3N2O2S — CID 1479459

IUPAC4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine
SMILESCc1nc(CS(=O)c2ccc(Cl)cc2)cc(Oc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H13Cl3N2O2S/c1-11-22-14(10-26(24)15-5-2-12(19)3-6-15)9-18(23-11)25-17-7-4-13(20)8-16(17)21/h2-9H,10H2,1H3
InChIKeyYNPLJDWCYJTOEU-UHFFFAOYSA-N
MW427.74 g/mol
LogP5.85
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine

4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine (PubChem CID 1479459) has the molecular formula C18H13Cl3N2O2S and a molecular weight of 427.74 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine
PubChem CID1479459
Molecular FormulaC18H13Cl3N2O2S
Molecular Weight427.74 g/mol
Exact Mass425.98
IUPAC Name4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine
SMILESCc1nc(CS(=O)c2ccc(Cl)cc2)cc(Oc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H13Cl3N2O2S/c1-11-22-14(10-26(24)15-5-2-12(19)3-6-15)9-18(23-11)25-17-7-4-13(20)8-16(17)21/h2-9H,10H2,1H3
InChIKeyYNPLJDWCYJTOEU-UHFFFAOYSA-N
XLogP5.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine 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 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine?
The IUPAC name of 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine (CID 1479459) is 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine?
The canonical SMILES for 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine is Cc1nc(CS(=O)c2ccc(Cl)cc2)cc(Oc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine?
The InChIKey is YNPLJDWCYJTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N2O2S/c1-11-22-14(10-26(24)15-5-2-12(19)3-6-15)9-18(23-11)25-17-7-4-13(20)8-16(17)21/h2-9H,10H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine?
4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine has a molecular weight of 427.74 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfinylmethyl]-6-(2,4-dichlorophenoxy)-2-methylpyrimidine is sourced from PubChem (CID 1479459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).