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

C12H8FN3OS — CID 139229667

IUPAC2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H8FN3OS/c1-18-12-9(6-14)11(17)15-10(16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17)
InChIKeyPTZMQNXVDGNDNX-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.17
Rot. Bonds2

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

2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 139229667) has the molecular formula C12H8FN3OS and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID139229667
Molecular FormulaC12H8FN3OS
Molecular Weight261.28 g/mol
Exact Mass261.04
IUPAC Name2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H8FN3OS/c1-18-12-9(6-14)11(17)15-10(16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17)
InChIKeyPTZMQNXVDGNDNX-UHFFFAOYSA-N
XLogP2.17
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 139229667) is 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PTZMQNXVDGNDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3OS/c1-18-12-9(6-14)11(17)15-10(16-12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,15,16,17).
What are the key properties of 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 139229667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).