2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

C22H16FN3O2S — CID 3931120

IUPAC2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1cccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccccc3F)o2)c1
InChIInChI=1S/C22H16FN3O2S/c1-13-5-4-6-14(11-13)26-20(25-21(27)16(12-24)22(26)29)19-10-9-18(28-19)15-7-2-3-8-17(15)23/h2-11,20,29H,1H3,(H,25,27)
InChIKeyFKWFRRHWRGCNBO-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.69
Rot. Bonds3

About 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile

2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 3931120) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID3931120
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
SMILESCc1cccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccccc3F)o2)c1
InChIInChI=1S/C22H16FN3O2S/c1-13-5-4-6-14(11-13)26-20(25-21(27)16(12-24)22(26)29)19-10-9-18(28-19)15-7-2-3-8-17(15)23/h2-11,20,29H,1H3,(H,25,27)
InChIKeyFKWFRRHWRGCNBO-UHFFFAOYSA-N
XLogP4.69
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.69
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-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile (CID 3931120) is 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2ccc(-c3ccccc3F)o2)c1.
What is the InChIKey of 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is FKWFRRHWRGCNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c1-13-5-4-6-14(11-13)26-20(25-21(27)16(12-24)22(26)29)19-10-9-18(28-19)15-7-2-3-8-17(15)23/h2-11,20,29H,1H3,(H,25,27).
What are the key properties of 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile?
2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 405.45 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)furan-2-yl]-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 3931120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).