2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile

C23H15N3S — CID 3816338

IUPAC2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Sc2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H15N3S/c24-16-20-21(17-10-4-1-5-11-17)25-22(18-12-6-2-7-13-18)26-23(20)27-19-14-8-3-9-15-19/h1-15H
InChIKeyDHXBNZQBLDWRDL-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.83
Rot. Bonds4

About 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile

2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile (PubChem CID 3816338) has the molecular formula C23H15N3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
PubChem CID3816338
Molecular FormulaC23H15N3S
Molecular Weight365.46 g/mol
Exact Mass365.10
IUPAC Name2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Sc2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H15N3S/c24-16-20-21(17-10-4-1-5-11-17)25-22(18-12-6-2-7-13-18)26-23(20)27-19-14-8-3-9-15-19/h1-15H
InChIKeyDHXBNZQBLDWRDL-UHFFFAOYSA-N
XLogP5.83
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile (CID 3816338) is 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile is N#Cc1c(Sc2ccccc2)nc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is DHXBNZQBLDWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3S/c24-16-20-21(17-10-4-1-5-11-17)25-22(18-12-6-2-7-13-18)26-23(20)27-19-14-8-3-9-15-19/h1-15H.
What are the key properties of 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 365.46 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-phenylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 3816338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).