N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide

C15H15N5O6 — CID 122356187

IUPACN-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide
SMILESCCOc1nc(C)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C15H15N5O6/c1-4-26-15-16-8(2)13(9(3)17-15)18-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7H,4H2,1-3H3,(H,18,21)
InChIKeyGFZDKWQEENCGMD-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.56
Rot. Bonds6

About N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide

N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide (PubChem CID 122356187) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide
PubChem CID122356187
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC NameN-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide
SMILESCCOc1nc(C)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C15H15N5O6/c1-4-26-15-16-8(2)13(9(3)17-15)18-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7H,4H2,1-3H3,(H,18,21)
InChIKeyGFZDKWQEENCGMD-UHFFFAOYSA-N
XLogP2.56
TPSA150.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.56
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

N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-5-nitrofuran-2-carboxamide
CID 122355959
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3,5-dinitrobenzamide
CID 122303565
3-chloro-N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)benzamide
CID 122355868
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 104817535
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-2-methylbenzamide
CID 122355854
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 122356048
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19337878
dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 101208007
ethyl 5-[(3,5-dinitrobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 55331730
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 78995321

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide (CID 122356187) is N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide is CCOc1nc(C)c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)n1.
What is the InChIKey of N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide?
The InChIKey is GFZDKWQEENCGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O6/c1-4-26-15-16-8(2)13(9(3)17-15)18-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7H,4H2,1-3H3,(H,18,21).
What are the key properties of N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide?
N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide has a molecular weight of 361.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 122356187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).