4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile

C17H16FN6O+ — CID 135434868

IUPAC4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(NCCC[N+]2=CN=CC2)[nH]c1=O
InChIInChI=1S/C17H15FN6O/c18-13-4-2-12(3-5-13)15-14(10-19)16(25)23-17(22-15)21-6-1-8-24-9-7-20-11-24/h2-5,7,11H,1,6,8-9H2,(H-,21,22,23,25)/p+1
InChIKeyWIKDHXGOVNPSDU-UHFFFAOYSA-O
MW339.35 g/mol
LogP1.37
Rot. Bonds6

About 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile

4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434868) has the molecular formula C17H16FN6O+ and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434868
Molecular FormulaC17H16FN6O+
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(NCCC[N+]2=CN=CC2)[nH]c1=O
InChIInChI=1S/C17H15FN6O/c18-13-4-2-12(3-5-13)15-14(10-19)16(25)23-17(22-15)21-6-1-8-24-9-7-20-11-24/h2-5,7,11H,1,6,8-9H2,(H-,21,22,23,25)/p+1
InChIKeyWIKDHXGOVNPSDU-UHFFFAOYSA-O
XLogP1.37
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434868) is 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc(NCCC[N+]2=CN=CC2)[nH]c1=O.
What is the InChIKey of 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is WIKDHXGOVNPSDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15FN6O/c18-13-4-2-12(3-5-13)15-14(10-19)16(25)23-17(22-15)21-6-1-8-24-9-7-20-11-24/h2-5,7,11H,1,6,8-9H2,(H-,21,22,23,25)/p+1.
What are the key properties of 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 339.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[3-(4H-imidazol-3-ium-3-yl)propylamino]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).