[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C22H21N5O5 — CID 46602746

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1ccc(NC(=O)C(OC(=O)CN(C)c2ncccn2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N5O5/c1-15-9-10-17(18(13-15)27(30)31)25-21(29)20(16-7-4-3-5-8-16)32-19(28)14-26(2)22-23-11-6-12-24-22/h3-13,20H,14H2,1-2H3,(H,25,29)
InChIKeyHDMDSZFPKIHSQH-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.05
Rot. Bonds8

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 46602746) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID46602746
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1ccc(NC(=O)C(OC(=O)CN(C)c2ncccn2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N5O5/c1-15-9-10-17(18(13-15)27(30)31)25-21(29)20(16-7-4-3-5-8-16)32-19(28)14-26(2)22-23-11-6-12-24-22/h3-13,20H,14H2,1-2H3,(H,25,29)
InChIKeyHDMDSZFPKIHSQH-UHFFFAOYSA-N
XLogP3.05
TPSA127.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.05
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-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 43063477
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2,4-dichlorophenyl)acetate
CID 5008262
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
CID 46795182
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496759
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 42963726
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 4841464
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 46602746) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is Cc1ccc(NC(=O)C(OC(=O)CN(C)c2ncccn2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is HDMDSZFPKIHSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-15-9-10-17(18(13-15)27(30)31)25-21(29)20(16-7-4-3-5-8-16)32-19(28)14-26(2)22-23-11-6-12-24-22/h3-13,20H,14H2,1-2H3,(H,25,29).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 435.44 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 46602746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).