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

C15H12N4O4 — CID 57400816

IUPAC4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one
SMILESNc1ccn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1
InChIInChI=1S/C15H12N4O4/c16-14-7-8-18(15(20)17-14)9-10-5-6-13(23-10)11-3-1-2-4-12(11)19(21)22/h1-8H,9H2,(H2,16,17,20)
InChIKeyLJHFJJWZWHOLNE-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.04
Rot. Bonds4

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

4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one (PubChem CID 57400816) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one
PubChem CID57400816
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one
SMILESNc1ccn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1
InChIInChI=1S/C15H12N4O4/c16-14-7-8-18(15(20)17-14)9-10-5-6-13(23-10)11-3-1-2-4-12(11)19(21)22/h1-8H,9H2,(H2,16,17,20)
InChIKeyLJHFJJWZWHOLNE-UHFFFAOYSA-N
XLogP2.04
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.04
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-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one (CID 57400816) is 4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one is Nc1ccn(Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1.
What is the InChIKey of 4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one?
The InChIKey is LJHFJJWZWHOLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c16-14-7-8-18(15(20)17-14)9-10-5-6-13(23-10)11-3-1-2-4-12(11)19(21)22/h1-8H,9H2,(H2,16,17,20).
What are the key properties of 4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one?
4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one has a molecular weight of 312.29 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[5-(2-nitrophenyl)furan-2-yl]methyl]pyrimidin-2-one is sourced from PubChem (CID 57400816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).