2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C18H14FN3O2S — CID 18824163

IUPAC2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H14FN3O2S/c1-24-14-8-6-13(7-9-14)22-16(11-2-4-12(19)5-3-11)21-17(23)15(10-20)18(22)25/h2-9,16,25H,1H3,(H,21,23)
InChIKeySTUMMOPMQNCTLY-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.13
Rot. Bonds3

About 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 18824163) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID18824163
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(F)cc2)cc1
InChIInChI=1S/C18H14FN3O2S/c1-24-14-8-6-13(7-9-14)22-16(11-2-4-12(19)5-3-11)21-17(23)15(10-20)18(22)25/h2-9,16,25H,1H3,(H,21,23)
InChIKeySTUMMOPMQNCTLY-UHFFFAOYSA-N
XLogP3.13
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 18824163) is 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is STUMMOPMQNCTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-24-14-8-6-13(7-9-14)22-16(11-2-4-12(19)5-3-11)21-17(23)15(10-20)18(22)25/h2-9,16,25H,1H3,(H,21,23).
What are the key properties of 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 355.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 18824163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).