[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C16H17N5O5 — CID 30906217

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CN(C)c2ncccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O5/c1-11-4-5-12(8-13(11)21(24)25)19-14(22)10-26-15(23)9-20(2)16-17-6-3-7-18-16/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyWHYIZKTWKPOLAA-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.31
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 30906217) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID30906217
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1ccc(NC(=O)COC(=O)CN(C)c2ncccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O5/c1-11-4-5-12(8-13(11)21(24)25)19-14(22)10-26-15(23)9-20(2)16-17-6-3-7-18-16/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyWHYIZKTWKPOLAA-UHFFFAOYSA-N
XLogP1.31
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.31
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

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602698
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602784
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602805
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602638
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
2-(5,7-dibromoquinolin-8-yl)oxy-N-(4-methyl-3-nitrophenyl)acetamide
CID 23767883
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 30906217) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is Cc1ccc(NC(=O)COC(=O)CN(C)c2ncccn2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is WHYIZKTWKPOLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-11-4-5-12(8-13(11)21(24)25)19-14(22)10-26-15(23)9-20(2)16-17-6-3-7-18-16/h3-8H,9-10H2,1-2H3,(H,19,22).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 359.34 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 30906217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).