4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine

C14H13Cl3N2S — CID 79439930

IUPAC4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine
SMILESCCCSCc1nc(Cl)c(-c2ccccc2Cl)c(Cl)n1
InChIInChI=1S/C14H13Cl3N2S/c1-2-7-20-8-11-18-13(16)12(14(17)19-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3
InChIKeyZFJPXBNQOCHSAC-UHFFFAOYSA-N
MW347.70 g/mol
LogP5.75
Rot. Bonds5

About 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine

4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine (PubChem CID 79439930) has the molecular formula C14H13Cl3N2S and a molecular weight of 347.70 g/mol. Its IUPAC name is 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine
PubChem CID79439930
Molecular FormulaC14H13Cl3N2S
Molecular Weight347.70 g/mol
Exact Mass345.99
IUPAC Name4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine
SMILESCCCSCc1nc(Cl)c(-c2ccccc2Cl)c(Cl)n1
InChIInChI=1S/C14H13Cl3N2S/c1-2-7-20-8-11-18-13(16)12(14(17)19-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3
InChIKeyZFJPXBNQOCHSAC-UHFFFAOYSA-N
XLogP5.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.70
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine (CID 79439930) is 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine is CCCSCc1nc(Cl)c(-c2ccccc2Cl)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine?
The InChIKey is ZFJPXBNQOCHSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2S/c1-2-7-20-8-11-18-13(16)12(14(17)19-11)9-5-3-4-6-10(9)15/h3-6H,2,7-8H2,1H3.
What are the key properties of 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine?
4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine has a molecular weight of 347.70 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(2-chlorophenyl)-2-(propylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 79439930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).