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

C12H11N5O3 — CID 4061492

IUPAC1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N5O3/c1-7(18)8-2-4-9(5-3-8)16-12-10(17(19)20)11(13)14-6-15-12/h2-6H,1H3,(H3,13,14,15,16)
InChIKeyIZGKREDECIAQTR-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.91
Rot. Bonds4

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

1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone (PubChem CID 4061492) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
PubChem CID4061492
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N5O3/c1-7(18)8-2-4-9(5-3-8)16-12-10(17(19)20)11(13)14-6-15-12/h2-6H,1H3,(H3,13,14,15,16)
InChIKeyIZGKREDECIAQTR-UHFFFAOYSA-N
XLogP1.91
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
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-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23483576
1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
CID 19137147
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
1-[4-[[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533601
1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532268
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone (CID 4061492) is 1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone?
The InChIKey is IZGKREDECIAQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-7(18)8-2-4-9(5-3-8)16-12-10(17(19)20)11(13)14-6-15-12/h2-6H,1H3,(H3,13,14,15,16).
What are the key properties of 1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone?
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone has a molecular weight of 273.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 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)amino]phenyl]ethanone is sourced from PubChem (CID 4061492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).