6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile

C11H6FN3O2 — CID 71452587

IUPAC6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H6FN3O2/c12-7-3-1-6(2-4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17)
InChIKeyPYZXRFSLIDXXCS-UHFFFAOYSA-N
MW231.19 g/mol
LogP0.74
Rot. Bonds1

About 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile

6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile (PubChem CID 71452587) has the molecular formula C11H6FN3O2 and a molecular weight of 231.19 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
PubChem CID71452587
Molecular FormulaC11H6FN3O2
Molecular Weight231.19 g/mol
Exact Mass231.04
IUPAC Name6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H6FN3O2/c12-7-3-1-6(2-4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17)
InChIKeyPYZXRFSLIDXXCS-UHFFFAOYSA-N
XLogP0.74
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-Methylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 715965
F3249-0161
CID 891947
6-Phenyluracil
CID 83360
4-Methyl-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarbonitrile
CID 2814576
4-Oxo-6-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 686004
6-(4-Fluorophenyl)-2-oxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile
CID 1472839
2-Oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
CID 260511
1-Benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 2823137
2-Oxo-6-phenyl-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
CID 2726227
3-hydroxy-6-phenyl-1H-pyrimidine-2,4-dione
CID 122190090
5-(3-Fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134133190
5-(3,4-Difluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134136354

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile (CID 71452587) is 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PYZXRFSLIDXXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O2/c12-7-3-1-6(2-4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17).
What are the key properties of 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 231.19 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 71452587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).