1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione

C12H11N3O5 — CID 63810817

IUPAC1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3O5/c1-20-9-4-2-8(3-5-9)6-14-7-10(15(18)19)11(16)13-12(14)17/h2-5,7H,6H2,1H3,(H,13,16,17)
InChIKeyZEIAZYQPPYTABP-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.50
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione

1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 63810817) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID63810817
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3O5/c1-20-9-4-2-8(3-5-9)6-14-7-10(15(18)19)11(16)13-12(14)17/h2-5,7H,6H2,1H3,(H,13,16,17)
InChIKeyZEIAZYQPPYTABP-UHFFFAOYSA-N
XLogP0.50
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
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 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione (CID 63810817) is 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione is COc1ccc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is ZEIAZYQPPYTABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-20-9-4-2-8(3-5-9)6-14-7-10(15(18)19)11(16)13-12(14)17/h2-5,7H,6H2,1H3,(H,13,16,17).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione?
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 277.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63810817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).