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

C21H21N5O6 — CID 23495044

IUPACmethyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O6/c1-25(16-8-6-5-7-14(16)21(27)32-4)20-18(26(28)29)19(22-12-23-20)24-15-10-9-13(30-2)11-17(15)31-3/h5-12H,1-4H3,(H,22,23,24)
InChIKeyIHAYEEJOFCUHAO-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.70
Rot. Bonds8

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

methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate (PubChem CID 23495044) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
PubChem CID23495044
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Namemethyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)c1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-]
InChIInChI=1S/C21H21N5O6/c1-25(16-8-6-5-7-14(16)21(27)32-4)20-18(26(28)29)19(22-12-23-20)24-15-10-9-13(30-2)11-17(15)31-3/h5-12H,1-4H3,(H,22,23,24)
InChIKeyIHAYEEJOFCUHAO-UHFFFAOYSA-N
XLogP3.70
TPSA128.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23479783
methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529130
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23494986
2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494990
methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538851
methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
CID 23477417
methyl 2-[methyl-[5-nitro-6-[2-(pyridine-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22536731
4-N-butyl-6-N-(2,4-dimethoxyphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491711
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate (CID 23495044) is methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)c1ncnc(Nc2ccc(OC)cc2OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is IHAYEEJOFCUHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-25(16-8-6-5-7-14(16)21(27)32-4)20-18(26(28)29)19(22-12-23-20)24-15-10-9-13(30-2)11-17(15)31-3/h5-12H,1-4H3,(H,22,23,24).
What are the key properties of methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 439.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 23495044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).