4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C13H13N3O2S — CID 135460669

IUPAC4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(-c2ccco2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H13N3O2S/c1-8(2)7-19-13-15-11(10-4-3-5-18-10)9(6-14)12(17)16-13/h3-5,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyYPJMRMFMSPYCAQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.65
Rot. Bonds4

About 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135460669) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135460669
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(-c2ccco2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H13N3O2S/c1-8(2)7-19-13-15-11(10-4-3-5-18-10)9(6-14)12(17)16-13/h3-5,8H,7H2,1-2H3,(H,15,16,17)
InChIKeyYPJMRMFMSPYCAQ-UHFFFAOYSA-N
XLogP2.65
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135460669) is 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CC(C)CSc1nc(-c2ccco2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is YPJMRMFMSPYCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8(2)7-19-13-15-11(10-4-3-5-18-10)9(6-14)12(17)16-13/h3-5,8H,7H2,1-2H3,(H,15,16,17).
What are the key properties of 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 275.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-(2-methylpropylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135460669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).