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

C18H12FN3O3S — CID 135799497

IUPAC2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H12FN3O3S/c1-10(16(23)11-4-6-12(19)7-5-11)26-18-21-15(14-3-2-8-25-14)13(9-20)17(24)22-18/h2-8,10H,1H3,(H,21,22,24)
InChIKeyJVMFUQNNCDOARM-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.40
Rot. Bonds5

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

2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135799497) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135799497
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H12FN3O3S/c1-10(16(23)11-4-6-12(19)7-5-11)26-18-21-15(14-3-2-8-25-14)13(9-20)17(24)22-18/h2-8,10H,1H3,(H,21,22,24)
InChIKeyJVMFUQNNCDOARM-UHFFFAOYSA-N
XLogP3.40
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135799497) is 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is CC(Sc1nc(-c2ccco2)c(C#N)c(=O)[nH]1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is JVMFUQNNCDOARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c1-10(16(23)11-4-6-12(19)7-5-11)26-18-21-15(14-3-2-8-25-14)13(9-20)17(24)22-18/h2-8,10H,1H3,(H,21,22,24).
What are the key properties of 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 369.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135799497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).