N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide

C20H19N5O3 — CID 108771190

IUPACN-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O3/c1-3-14-4-7-16(23-19-10-13(2)21-12-22-19)11-18(14)24-20(26)15-5-8-17(9-6-15)25(27)28/h4-12H,3H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeySOMUDCJGTJYRJE-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.25
Rot. Bonds6

About N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide

N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 108771190) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID108771190
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC NameN-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESCCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O3/c1-3-14-4-7-16(23-19-10-13(2)21-12-22-19)11-18(14)24-20(26)15-5-8-17(9-6-15)25(27)28/h4-12H,3H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeySOMUDCJGTJYRJE-UHFFFAOYSA-N
XLogP4.25
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-chloro-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]benzamide
CID 108771194
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-benzoxazole-5-carboxamide
CID 108811736
5-bromo-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]furan-2-carboxamide
CID 108771216
methyl 2-[[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]carbamoyl]benzoate
CID 108749414
2-butan-2-yl-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108771228
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108749311
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]acetamide
CID 108811616
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 108749320
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
2,4-dichloro-N-[2-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]benzamide
CID 108771206
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]butanamide
CID 108810270
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 121073858

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide (CID 108771190) is N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide is CCc1ccc(Nc2cc(C)ncn2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is SOMUDCJGTJYRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-3-14-4-7-16(23-19-10-13(2)21-12-22-19)11-18(14)24-20(26)15-5-8-17(9-6-15)25(27)28/h4-12H,3H2,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide?
N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 377.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-5-[(6-methylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 108771190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).