methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate

C13H11ClN4O4 — CID 23477417

IUPACmethyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O4/c1-17(9-6-4-3-5-8(9)13(19)22-2)12-10(18(20)21)11(14)15-7-16-12/h3-7H,1-2H3
InChIKeyQZWRENJMRFFAML-UHFFFAOYSA-N
MW322.71 g/mol
LogP2.59
Rot. Bonds4

About methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate

methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate (PubChem CID 23477417) has the molecular formula C13H11ClN4O4 and a molecular weight of 322.71 g/mol. Its IUPAC name is methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
PubChem CID23477417
Molecular FormulaC13H11ClN4O4
Molecular Weight322.71 g/mol
Exact Mass322.05
IUPAC Namemethyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O4/c1-17(9-6-4-3-5-8(9)13(19)22-2)12-10(18(20)21)11(14)15-7-16-12/h3-7H,1-2H3
InChIKeyQZWRENJMRFFAML-UHFFFAOYSA-N
XLogP2.59
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 52.59
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

methyl 2-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22532347
methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538851
methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22536731
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23479783
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529130
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222
methyl 2-[(5,6-diaminopyrimidin-4-yl)-methylamino]benzoate
CID 19137217
4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide
CID 121390886
6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62101698
methyl 2-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]-methylamino]benzoate
CID 19146795

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate?
The IUPAC name of methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate (CID 23477417) is methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate?
The canonical SMILES for methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate?
The InChIKey is QZWRENJMRFFAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O4/c1-17(9-6-4-3-5-8(9)13(19)22-2)12-10(18(20)21)11(14)15-7-16-12/h3-7H,1-2H3.
What are the key properties of methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate?
methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate has a molecular weight of 322.71 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate is sourced from PubChem (CID 23477417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).