4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine

C16H13N3S — CID 45497120

IUPAC4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine
SMILESc1ccc(-c2cc(SCc3cccnc3)ncn2)cc1
InChIInChI=1S/C16H13N3S/c1-2-6-14(7-3-1)15-9-16(19-12-18-15)20-11-13-5-4-8-17-10-13/h1-10,12H,11H2
InChIKeyFWJXXEWTHZBIRU-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.83
Rot. Bonds4

About 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine

4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine (PubChem CID 45497120) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine
PubChem CID45497120
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine
SMILESc1ccc(-c2cc(SCc3cccnc3)ncn2)cc1
InChIInChI=1S/C16H13N3S/c1-2-6-14(7-3-1)15-9-16(19-12-18-15)20-11-13-5-4-8-17-10-13/h1-10,12H,11H2
InChIKeyFWJXXEWTHZBIRU-UHFFFAOYSA-N
XLogP3.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine?
The IUPAC name of 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine (CID 45497120) is 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine.
What is the SMILES notation for 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine?
The canonical SMILES for 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine is c1ccc(-c2cc(SCc3cccnc3)ncn2)cc1.
What is the InChIKey of 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine?
The InChIKey is FWJXXEWTHZBIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-2-6-14(7-3-1)15-9-16(19-12-18-15)20-11-13-5-4-8-17-10-13/h1-10,12H,11H2.
What are the key properties of 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine?
4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine has a molecular weight of 279.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(pyridin-3-ylmethylsulfanyl)pyrimidine is sourced from PubChem (CID 45497120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).