5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one

C13H12BrN3O4 — CID 66309020

IUPAC5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C13H12BrN3O4/c1-8-15-6-11(14)13(18)16(8)7-9-5-10(17(19)20)3-4-12(9)21-2/h3-6H,7H2,1-2H3
InChIKeyZAFXTYZHCZXBMN-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.28
Rot. Bonds4

About 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one

5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one (PubChem CID 66309020) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
PubChem CID66309020
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C13H12BrN3O4/c1-8-15-6-11(14)13(18)16(8)7-9-5-10(17(19)20)3-4-12(9)21-2/h3-6H,7H2,1-2H3
InChIKeyZAFXTYZHCZXBMN-UHFFFAOYSA-N
XLogP2.28
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one (CID 66309020) is 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one is COc1ccc([N+](=O)[O-])cc1Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is ZAFXTYZHCZXBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c1-8-15-6-11(14)13(18)16(8)7-9-5-10(17(19)20)3-4-12(9)21-2/h3-6H,7H2,1-2H3.
What are the key properties of 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one?
5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 354.16 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66309020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).