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

C17H21N5O4 — CID 22538851

IUPACmethyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
SMILESCCC(C)Nc1ncnc(N(C)c2ccccc2C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-5-11(2)20-15-14(22(24)25)16(19-10-18-15)21(3)13-9-7-6-8-12(13)17(23)26-4/h6-11H,5H2,1-4H3,(H,18,19,20)
InChIKeyDETUYEPVSFWWDV-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.15
Rot. Bonds7

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

methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate (PubChem CID 22538851) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
PubChem CID22538851
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Namemethyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
SMILESCCC(C)Nc1ncnc(N(C)c2ccccc2C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O4/c1-5-11(2)20-15-14(22(24)25)16(19-10-18-15)21(3)13-9-7-6-8-12(13)17(23)26-4/h6-11H,5H2,1-4H3,(H,18,19,20)
InChIKeyDETUYEPVSFWWDV-UHFFFAOYSA-N
XLogP3.15
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
methyl 2-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22532347
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
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222
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-[[5-amino-6-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-methylamino]benzoate
CID 19154066
methyl 2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23479783
N-butan-2-yl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22528185
N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537387
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate (CID 22538851) is methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate is CCC(C)Nc1ncnc(N(C)c2ccccc2C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is DETUYEPVSFWWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-5-11(2)20-15-14(22(24)25)16(19-10-18-15)21(3)13-9-7-6-8-12(13)17(23)26-4/h6-11H,5H2,1-4H3,(H,18,19,20).
What are the key properties of methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 359.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 22538851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).