1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone

C14H14N4O4 — CID 23486184

IUPAC1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
SMILESCCOc1ncnc(Nc2cccc(C(C)=O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O4/c1-3-22-14-12(18(20)21)13(15-8-16-14)17-11-6-4-5-10(7-11)9(2)19/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKeyRYUCPNYIPTYHKC-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.73
Rot. Bonds6

About 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone

1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone (PubChem CID 23486184) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
PubChem CID23486184
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
SMILESCCOc1ncnc(Nc2cccc(C(C)=O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O4/c1-3-22-14-12(18(20)21)13(15-8-16-14)17-11-6-4-5-10(7-11)9(2)19/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKeyRYUCPNYIPTYHKC-UHFFFAOYSA-N
XLogP2.73
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.73
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-[3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486044
1-[3-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23479127
1-[3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486043
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486391
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone (CID 23486184) is 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone is CCOc1ncnc(Nc2cccc(C(C)=O)c2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone?
The InChIKey is RYUCPNYIPTYHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-3-22-14-12(18(20)21)13(15-8-16-14)17-11-6-4-5-10(7-11)9(2)19/h4-8H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone?
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone has a molecular weight of 302.29 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 23486184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).