1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone

C12H10N4O4 — CID 3611764

IUPAC1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4/c1-7(17)8-2-4-9(5-3-8)20-12-10(16(18)19)11(13)14-6-15-12/h2-6H,1H3,(H2,13,14,15)
InChIKeyRKYJPLWVYRPNHW-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.96
Rot. Bonds4

About 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone

1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone (PubChem CID 3611764) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
PubChem CID3611764
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4/c1-7(17)8-2-4-9(5-3-8)20-12-10(16(18)19)11(13)14-6-15-12/h2-6H,1H3,(H2,13,14,15)
InChIKeyRKYJPLWVYRPNHW-UHFFFAOYSA-N
XLogP1.96
TPSA121.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
6-(3-chloro-4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80876132
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate
CID 23483400
1-[4-[4-(6-amino-5-nitropyrimidin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 2960342
6-[(2-methyl-3-pyridinyl)oxy]-5-nitropyrimidin-4-amine
CID 80883095
6-(4-methyl-2-nitrophenoxy)-5-nitropyrimidin-4-amine
CID 80879584
6-[3-(methoxymethyl)phenoxy]-5-nitropyrimidin-4-amine
CID 80876502
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451
3-(6-amino-5-nitropyrimidin-4-yl)oxybenzonitrile
CID 80862765
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone?
The IUPAC name of 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone (CID 3611764) is 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone?
The canonical SMILES for 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone is CC(=O)c1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone?
The InChIKey is RKYJPLWVYRPNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-7(17)8-2-4-9(5-3-8)20-12-10(16(18)19)11(13)14-6-15-12/h2-6H,1H3,(H2,13,14,15).
What are the key properties of 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone?
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone has a molecular weight of 274.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone is sourced from PubChem (CID 3611764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).