4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine

C16H13N3S — CID 11460152

IUPAC4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine
SMILESCc1cccc(Sc2ccnc(-c3ccccn3)n2)c1
InChIInChI=1S/C16H13N3S/c1-12-5-4-6-13(11-12)20-15-8-10-18-16(19-15)14-7-2-3-9-17-14/h2-11H,1H3
InChIKeyLUFGLBRBPWCPQS-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.00
Rot. Bonds3

About 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine

4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine (PubChem CID 11460152) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine
PubChem CID11460152
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine
SMILESCc1cccc(Sc2ccnc(-c3ccccn3)n2)c1
InChIInChI=1S/C16H13N3S/c1-12-5-4-6-13(11-12)20-15-8-10-18-16(19-15)14-7-2-3-9-17-14/h2-11H,1H3
InChIKeyLUFGLBRBPWCPQS-UHFFFAOYSA-N
XLogP4.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine?
The IUPAC name of 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine (CID 11460152) is 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine is Cc1cccc(Sc2ccnc(-c3ccccn3)n2)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine?
The InChIKey is LUFGLBRBPWCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-12-5-4-6-13(11-12)20-15-8-10-18-16(19-15)14-7-2-3-9-17-14/h2-11H,1H3.
What are the key properties of 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine?
4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine has a molecular weight of 279.37 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfanyl-2-pyridin-2-ylpyrimidine is sourced from PubChem (CID 11460152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).