N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide

C17H13N3O5 — CID 46918187

IUPACN-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
SMILESO=C(NC1=CC(=O)C2OC2C1O)c1cnc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C17H13N3O5/c21-11-6-10(12(22)14-13(11)25-14)19-16(23)9-7-18-15(20-17(9)24)8-4-2-1-3-5-8/h1-7,12-14,22H,(H,19,23)(H,18,20,24)
InChIKeyUOXDFDRKSBICII-UHFFFAOYSA-N
MW339.31 g/mol
LogP-0.24
Rot. Bonds3

About N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide

N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide (PubChem CID 46918187) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
PubChem CID46918187
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC NameN-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
SMILESO=C(NC1=CC(=O)C2OC2C1O)c1cnc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C17H13N3O5/c21-11-6-10(12(22)14-13(11)25-14)19-16(23)9-7-18-15(20-17(9)24)8-4-2-1-3-5-8/h1-7,12-14,22H,(H,19,23)(H,18,20,24)
InChIKeyUOXDFDRKSBICII-UHFFFAOYSA-N
XLogP-0.24
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide (CID 46918187) is N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide is O=C(NC1=CC(=O)C2OC2C1O)c1cnc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide?
The InChIKey is UOXDFDRKSBICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-11-6-10(12(22)14-13(11)25-14)19-16(23)9-7-18-15(20-17(9)24)8-4-2-1-3-5-8/h1-7,12-14,22H,(H,19,23)(H,18,20,24).
What are the key properties of N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide?
N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide has a molecular weight of 339.31 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 46918187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).