ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate

C9H11ClN4O4 — CID 114043263

IUPACethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O4/c1-2-18-7(15)3-4-11-8-6(14(16)17)5-12-9(10)13-8/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyBUGGGAPHCWSXDM-UHFFFAOYSA-N
MW274.66 g/mol
LogP1.40
Rot. Bonds6

About ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate

ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate (PubChem CID 114043263) has the molecular formula C9H11ClN4O4 and a molecular weight of 274.66 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
PubChem CID114043263
Molecular FormulaC9H11ClN4O4
Molecular Weight274.66 g/mol
Exact Mass274.05
IUPAC Nameethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O4/c1-2-18-7(15)3-4-11-8-6(14(16)17)5-12-9(10)13-8/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyBUGGGAPHCWSXDM-UHFFFAOYSA-N
XLogP1.40
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 51.40
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

3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
CID 79076101
2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
CID 106311255
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
dimethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)amino]pentanedioate
CID 121352108
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106149430
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate
CID 58905690
ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
CID 47439641

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate (CID 114043263) is ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate is CCOC(=O)CCNc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate?
The InChIKey is BUGGGAPHCWSXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O4/c1-2-18-7(15)3-4-11-8-6(14(16)17)5-12-9(10)13-8/h5H,2-4H2,1H3,(H,11,12,13).
What are the key properties of ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate?
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate has a molecular weight of 274.66 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 114043263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).