2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C16H10FN3O2S — CID 135414697

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccco2)nc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C16H10FN3O2S/c17-11-5-3-10(4-6-11)9-23-16-19-14(13-2-1-7-22-13)12(8-18)15(21)20-16/h1-7H,9H2,(H,19,20,21)
InChIKeyDXRLBFPEYLCEPQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.33
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135414697) has the molecular formula C16H10FN3O2S and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135414697
Molecular FormulaC16H10FN3O2S
Molecular Weight327.34 g/mol
Exact Mass327.05
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccco2)nc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C16H10FN3O2S/c17-11-5-3-10(4-6-11)9-23-16-19-14(13-2-1-7-22-13)12(8-18)15(21)20-16/h1-7H,9H2,(H,19,20,21)
InChIKeyDXRLBFPEYLCEPQ-UHFFFAOYSA-N
XLogP3.33
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

N-(4-(4-fluorophenyl)-3,5-dimethyl-1,3-thiazol-2(3H)-ylidene)-2-furamide
CID 838630
2-((3-benzyl-6-methyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 4349595
2-[[5-cyano-6-(furan-2-yl)-4-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 135519698
2-[(3-Chlorobenzyl)thio]-6-(2-furyl)-4-pyrimidinol
CID 135509387
3-({[5-Cyano-4-(2-furyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}methyl)benzoic acid
CID 135891820
6-amino-2-(benzylthio)-1-(2-furylmethyl)-4(1H)-pyrimidinone
CID 1258891
2-{[1-ethyl-4-(4-fluorobenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(2-furylmethyl)acetamide
CID 1820041
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 135952758
2-(2-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(furan-2-yl)methyl]acetamide
CID 135952841
4-(2-furyl)-2-(oxiran-2-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136229862
7-(4-fluorophenyl)-5-(furan-2-yl)-7H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 123325396
2-((3-benzyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
CID 20902228

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135414697) is 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccco2)nc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is DXRLBFPEYLCEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2S/c17-11-5-3-10(4-6-11)9-23-16-19-14(13-2-1-7-22-13)12(8-18)15(21)20-16/h1-7H,9H2,(H,19,20,21).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135414697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).