methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate

C17H21N5O4 — CID 22528840

IUPACmethyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-11(2)8-9-18-15-14(22(24)25)16(20-10-19-15)21-13-7-5-4-6-12(13)17(23)26-3/h4-7,10-11H,8-9H2,1-3H3,(H2,18,19,20,21)
InChIKeyHVXSAUDSONFPER-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.37
Rot. Bonds8

About methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22528840) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22528840
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Namemethyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-11(2)8-9-18-15-14(22(24)25)16(20-10-19-15)21-13-7-5-4-6-12(13)17(23)26-3/h4-7,10-11H,8-9H2,1-3H3,(H2,18,19,20,21)
InChIKeyHVXSAUDSONFPER-UHFFFAOYSA-N
XLogP3.37
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537046
methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528818
ethyl 2-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 22539049
6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 82455146
6-(2,2-dimethylhydrazinyl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22528158
4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22534558

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22528840) is methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(NCCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is HVXSAUDSONFPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-11(2)8-9-18-15-14(22(24)25)16(20-10-19-15)21-13-7-5-4-6-12(13)17(23)26-3/h4-7,10-11H,8-9H2,1-3H3,(H2,18,19,20,21).
What are the key properties of methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 359.39 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).