ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate

C13H19N3O5 — CID 155165009

IUPACethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1ncnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-5-13(6-2,12(17)21-7-3)10-9(16(18)19)11(20-4)15-8-14-10/h8H,5-7H2,1-4H3
InChIKeyVHZPULOYIGJYBI-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.01
Rot. Bonds7

About ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate

ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate (PubChem CID 155165009) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate
PubChem CID155165009
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1ncnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-5-13(6-2,12(17)21-7-3)10-9(16(18)19)11(20-4)15-8-14-10/h8H,5-7H2,1-4H3
InChIKeyVHZPULOYIGJYBI-UHFFFAOYSA-N
XLogP2.01
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
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

2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794
diethyl 2-ethyl-2-(5-methyl-3-nitro-2-pyridinyl)butanedioate
CID 70660257
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
4-[(Z)-2-ethoxyethenyl]-6-methoxy-5-nitropyrimidine
CID 10421209
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
ethyl 2-methoxy-3-nitro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134670204
ethyl 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296
ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
CID 171898287
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate (CID 155165009) is ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate is CCOC(=O)C(CC)(CC)c1ncnc(OC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate?
The InChIKey is VHZPULOYIGJYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-5-13(6-2,12(17)21-7-3)10-9(16(18)19)11(20-4)15-8-14-10/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate?
ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate has a molecular weight of 297.31 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-(6-methoxy-5-nitropyrimidin-4-yl)butanoate is sourced from PubChem (CID 155165009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).