2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine

C13H12Cl2N2OS2 — CID 1476478

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1SC
InChIInChI=1S/C13H12Cl2N2OS2/c1-18-11-6-16-13(17-12(11)19-2)20-7-8-3-4-9(14)10(15)5-8/h3-6H,7H2,1-2H3
InChIKeyGKKFQRLYQSKTLH-UHFFFAOYSA-N
MW347.29 g/mol
LogP4.81
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine (PubChem CID 1476478) has the molecular formula C13H12Cl2N2OS2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine
PubChem CID1476478
Molecular FormulaC13H12Cl2N2OS2
Molecular Weight347.29 g/mol
Exact Mass345.98
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine
SMILESCOc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1SC
InChIInChI=1S/C13H12Cl2N2OS2/c1-18-11-6-16-13(17-12(11)19-2)20-7-8-3-4-9(14)10(15)5-8/h3-6H,7H2,1-2H3
InChIKeyGKKFQRLYQSKTLH-UHFFFAOYSA-N
XLogP4.81
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine (CID 1476478) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine is COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1SC.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine?
The InChIKey is GKKFQRLYQSKTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS2/c1-18-11-6-16-13(17-12(11)19-2)20-7-8-3-4-9(14)10(15)5-8/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine?
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine has a molecular weight of 347.29 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine is sourced from PubChem (CID 1476478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).