1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone

C13H12N4O5 — CID 2960187

IUPAC1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1Oc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-7(18)8-3-4-9(10(5-8)21-2)22-13-11(17(19)20)12(14)15-6-16-13/h3-6H,1-2H3,(H2,14,15,16)
InChIKeyWVQVFUMKQJMKEY-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.97
Rot. Bonds5

About 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone

1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone (PubChem CID 2960187) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone
PubChem CID2960187
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1Oc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-7(18)8-3-4-9(10(5-8)21-2)22-13-11(17(19)20)12(14)15-6-16-13/h3-6H,1-2H3,(H2,14,15,16)
InChIKeyWVQVFUMKQJMKEY-UHFFFAOYSA-N
XLogP1.97
TPSA130.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

1-{2-[(6-Amino-5-nitropyrimidin-4-yl)oxy]phenyl}ethanone
CID 2959578
6-(3,4-Dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 2959331
6-(4-Ethylphenoxy)-5-nitropyrimidin-4-amine
CID 2960274
5-Nitro-6-(p-tolyloxy)pyrimidin-4-amine
CID 3454625
1-{6-[4-(2-Methoxycarbonyl-acetyl)-phenoxy]-5-nitro-pyrimidin-4-yl}-piperidine-4-carboxylic acid ethyl ester
CID 3710394
1-[4-(6-Amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
6-(2-Methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 4109074
Ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
CID 10002675
(4-Fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone
CID 58216340
6-(3-Methylphenoxy)-5-nitropyrimidin-4-amine
CID 5020258
Methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate
CID 5094735
[4-[6-(4,4-Difluoropiperidin-1-yl)-5-nitropyrimidin-4-yl]oxyphenyl]-phenylmethanone
CID 10026242

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone (CID 2960187) is 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1Oc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone?
The InChIKey is WVQVFUMKQJMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-7(18)8-3-4-9(10(5-8)21-2)22-13-11(17(19)20)12(14)15-6-16-13/h3-6H,1-2H3,(H2,14,15,16).
What are the key properties of 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone?
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone has a molecular weight of 304.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxy-3-methoxyphenyl]ethanone is sourced from PubChem (CID 2960187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).