4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide

C16H11FN4O3 — CID 110525884

IUPAC4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccco1)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1
InChIInChI=1S/C16H11FN4O3/c17-11-5-3-10(4-6-11)13-8-14(20-16(23)19-13)15(22)21-18-9-12-2-1-7-24-12/h1-9H,(H,21,22)(H,19,20,23)/b18-9+
InChIKeyXICWINZAGRXPSS-GIJQJNRQSA-N
MW326.29 g/mol
LogP1.93
Rot. Bonds4

About 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide

4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 110525884) has the molecular formula C16H11FN4O3 and a molecular weight of 326.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID110525884
Molecular FormulaC16H11FN4O3
Molecular Weight326.29 g/mol
Exact Mass326.08
IUPAC Name4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide
SMILESO=C(N/N=C/c1ccco1)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1
InChIInChI=1S/C16H11FN4O3/c17-11-5-3-10(4-6-11)13-8-14(20-16(23)19-13)15(22)21-18-9-12-2-1-7-24-12/h1-9H,(H,21,22)(H,19,20,23)/b18-9+
InChIKeyXICWINZAGRXPSS-GIJQJNRQSA-N
XLogP1.93
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide (CID 110525884) is 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide is O=C(N/N=C/c1ccco1)c1cc(-c2ccc(F)cc2)nc(=O)[nH]1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is XICWINZAGRXPSS-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H11FN4O3/c17-11-5-3-10(4-6-11)13-8-14(20-16(23)19-13)15(22)21-18-9-12-2-1-7-24-12/h1-9H,(H,21,22)(H,19,20,23)/b18-9+.
What are the key properties of 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide?
4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 326.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[(E)-furan-2-ylmethylideneamino]-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110525884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).