4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine

C17H14ClN3S2 — CID 1471760

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine
SMILESCSc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIInChI=1S/C17H14ClN3S2/c1-22-16-10-13(11-23-14-7-5-12(18)6-8-14)20-17(21-16)15-4-2-3-9-19-15/h2-10H,11H2,1H3
InChIKeySOJXXDALEDZPJC-UHFFFAOYSA-N
MW359.91 g/mol
LogP5.21
Rot. Bonds5

About 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine

4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine (PubChem CID 1471760) has the molecular formula C17H14ClN3S2 and a molecular weight of 359.91 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine
PubChem CID1471760
Molecular FormulaC17H14ClN3S2
Molecular Weight359.91 g/mol
Exact Mass359.03
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine
SMILESCSc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)n1
InChIInChI=1S/C17H14ClN3S2/c1-22-16-10-13(11-23-14-7-5-12(18)6-8-14)20-17(21-16)15-4-2-3-9-19-15/h2-10H,11H2,1H3
InChIKeySOJXXDALEDZPJC-UHFFFAOYSA-N
XLogP5.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.91
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine (CID 1471760) is 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine is CSc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)n1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine?
The InChIKey is SOJXXDALEDZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S2/c1-22-16-10-13(11-23-14-7-5-12(18)6-8-14)20-17(21-16)15-4-2-3-9-19-15/h2-10H,11H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine?
4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine has a molecular weight of 359.91 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-6-methylsulfanyl-2-pyridin-2-ylpyrimidine is sourced from PubChem (CID 1471760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).