ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate

C10H14N4O4 — CID 64578558

IUPACethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N4O4/c1-2-18-9(15)4-3-5-11-10-12-6-8(7-13-10)14(16)17/h6-7H,2-5H2,1H3,(H,11,12,13)
InChIKeyIHWMXSCDNVZAHZ-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.14
Rot. Bonds7

About ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate

ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate (PubChem CID 64578558) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
PubChem CID64578558
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Nameethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N4O4/c1-2-18-9(15)4-3-5-11-10-12-6-8(7-13-10)14(16)17/h6-7H,2-5H2,1H3,(H,11,12,13)
InChIKeyIHWMXSCDNVZAHZ-UHFFFAOYSA-N
XLogP1.14
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
CID 80844400
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
N-[3-(2-methoxyethoxy)propyl]-5-nitropyrimidin-2-amine
CID 113434393
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
ethyl 3-[(5-methoxypyrimidin-2-yl)amino]propanoate
CID 114600536
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]acetamide
CID 114162578
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
ethyl 4-[(5-aminopyrazin-2-yl)amino]butanoate
CID 80653247
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 4-(3-fluoro-2-nitroanilino)butanoate
CID 64575091
2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate (CID 64578558) is ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate is CCOC(=O)CCCNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate?
The InChIKey is IHWMXSCDNVZAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-2-18-9(15)4-3-5-11-10-12-6-8(7-13-10)14(16)17/h6-7H,2-5H2,1H3,(H,11,12,13).
What are the key properties of ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate?
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate has a molecular weight of 254.25 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate is sourced from PubChem (CID 64578558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).