4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine

C13H11Cl3N2S — CID 80945057

IUPAC4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine
SMILESCCCc1nc(Cl)cc(Sc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H11Cl3N2S/c1-2-3-12-17-11(16)7-13(18-12)19-8-4-5-9(14)10(15)6-8/h4-7H,2-3H2,1H3
InChIKeyOGAATAVGVDLBIS-UHFFFAOYSA-N
MW333.67 g/mol
LogP5.54
Rot. Bonds4

About 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine

4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine (PubChem CID 80945057) has the molecular formula C13H11Cl3N2S and a molecular weight of 333.67 g/mol. Its IUPAC name is 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine
PubChem CID80945057
Molecular FormulaC13H11Cl3N2S
Molecular Weight333.67 g/mol
Exact Mass331.97
IUPAC Name4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine
SMILESCCCc1nc(Cl)cc(Sc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C13H11Cl3N2S/c1-2-3-12-17-11(16)7-13(18-12)19-8-4-5-9(14)10(15)6-8/h4-7H,2-3H2,1H3
InChIKeyOGAATAVGVDLBIS-UHFFFAOYSA-N
XLogP5.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine?
The IUPAC name of 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine (CID 80945057) is 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine.
What is the SMILES notation for 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine?
The canonical SMILES for 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine is CCCc1nc(Cl)cc(Sc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine?
The InChIKey is OGAATAVGVDLBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2S/c1-2-3-12-17-11(16)7-13(18-12)19-8-4-5-9(14)10(15)6-8/h4-7H,2-3H2,1H3.
What are the key properties of 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine?
4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine has a molecular weight of 333.67 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine is sourced from PubChem (CID 80945057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).