5-nitro-2,4-diphenyl-1H-pyrimidin-6-one

C16H11N3O3 — CID 137286196

IUPAC5-nitro-2,4-diphenyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2)nc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O3/c20-16-14(19(21)22)13(11-7-3-1-4-8-11)17-15(18-16)12-9-5-2-6-10-12/h1-10H,(H,17,18,20)
InChIKeyXFAHKDRJLYKKLE-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.01
Rot. Bonds3

About 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one

5-nitro-2,4-diphenyl-1H-pyrimidin-6-one (PubChem CID 137286196) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-nitro-2,4-diphenyl-1H-pyrimidin-6-one
PubChem CID137286196
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name5-nitro-2,4-diphenyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2)nc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O3/c20-16-14(19(21)22)13(11-7-3-1-4-8-11)17-15(18-16)12-9-5-2-6-10-12/h1-10H,(H,17,18,20)
InChIKeyXFAHKDRJLYKKLE-UHFFFAOYSA-N
XLogP3.01
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one (CID 137286196) is 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccccc2)nc(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one?
The InChIKey is XFAHKDRJLYKKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-16-14(19(21)22)13(11-7-3-1-4-8-11)17-15(18-16)12-9-5-2-6-10-12/h1-10H,(H,17,18,20).
What are the key properties of 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one?
5-nitro-2,4-diphenyl-1H-pyrimidin-6-one has a molecular weight of 293.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2,4-diphenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137286196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).