1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile

C18H12FN3OS — CID 69221460

IUPAC1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)n(-c2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C18H12FN3OS/c1-24-17-15(11-20)18(23)22(14-9-7-13(19)8-10-14)16(21-17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyDGHXPKBJXUQPNT-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.63
Rot. Bonds3

About 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile

1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile (PubChem CID 69221460) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile
PubChem CID69221460
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)n(-c2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C18H12FN3OS/c1-24-17-15(11-20)18(23)22(14-9-7-13(19)8-10-14)16(21-17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyDGHXPKBJXUQPNT-UHFFFAOYSA-N
XLogP3.63
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile (CID 69221460) is 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)n(-c2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is DGHXPKBJXUQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c1-24-17-15(11-20)18(23)22(14-9-7-13(19)8-10-14)16(21-17)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile?
1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 69221460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).