4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one

C15H11FN4O4 — CID 57397399

IUPAC4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one
SMILESNc1nc(=O)n(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1F
InChIInChI=1S/C15H11FN4O4/c16-11-8-19(15(21)18-14(11)17)7-9-5-6-13(24-9)10-3-1-2-4-12(10)20(22)23/h1-6,8H,7H2,(H2,17,18,21)
InChIKeyPAAUOFKINUNCIM-UHFFFAOYSA-N
MW330.28 g/mol
LogP2.18
Rot. Bonds4

About 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one

4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one (PubChem CID 57397399) has the molecular formula C15H11FN4O4 and a molecular weight of 330.28 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one
PubChem CID57397399
Molecular FormulaC15H11FN4O4
Molecular Weight330.28 g/mol
Exact Mass330.08
IUPAC Name4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one
SMILESNc1nc(=O)n(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1F
InChIInChI=1S/C15H11FN4O4/c16-11-8-19(15(21)18-14(11)17)7-9-5-6-13(24-9)10-3-1-2-4-12(10)20(22)23/h1-6,8H,7H2,(H2,17,18,21)
InChIKeyPAAUOFKINUNCIM-UHFFFAOYSA-N
XLogP2.18
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one (CID 57397399) is 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one is Nc1nc(=O)n(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one?
The InChIKey is PAAUOFKINUNCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O4/c16-11-8-19(15(21)18-14(11)17)7-9-5-6-13(24-9)10-3-1-2-4-12(10)20(22)23/h1-6,8H,7H2,(H2,17,18,21).
What are the key properties of 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one?
4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one has a molecular weight of 330.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one is sourced from PubChem (CID 57397399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).