ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate

C10H11ClN4O4 — CID 142740118

IUPACethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C10H11ClN4O4/c1-2-19-9(16)10(3-4-10)14-8-6(15(17)18)7(11)12-5-13-8/h5H,2-4H2,1H3,(H,12,13,14)
InChIKeyQXVUFQHVKXTSRH-UHFFFAOYSA-N
MW286.68 g/mol
LogP1.55
Rot. Bonds5

About ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate

ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate (PubChem CID 142740118) has the molecular formula C10H11ClN4O4 and a molecular weight of 286.68 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate
PubChem CID142740118
Molecular FormulaC10H11ClN4O4
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Nameethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(Nc2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C10H11ClN4O4/c1-2-19-9(16)10(3-4-10)14-8-6(15(17)18)7(11)12-5-13-8/h5H,2-4H2,1H3,(H,12,13,14)
InChIKeyQXVUFQHVKXTSRH-UHFFFAOYSA-N
XLogP1.55
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 51.55
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

[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 114170521
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
methyl 3-[(6-chloro-5-nitropyrimidin-4-yl)amino]butanoate
CID 114284007
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
CID 81163948
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate
CID 162471876
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate (CID 142740118) is ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate is CCOC(=O)C1(Nc2ncnc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate?
The InChIKey is QXVUFQHVKXTSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O4/c1-2-19-9(16)10(3-4-10)14-8-6(15(17)18)7(11)12-5-13-8/h5H,2-4H2,1H3,(H,12,13,14).
What are the key properties of ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate?
ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate has a molecular weight of 286.68 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 142740118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).