ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

C27H24N6O5 — CID 22537012

IUPACethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C27H24N6O5/c1-2-38-27(35)20-15-9-10-16-21(20)30-24-23(33(36)37)25(29-17-28-24)31-32-26(34)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,22H,2H2,1H3,(H,32,34)(H2,28,29,30,31)
InChIKeyMYSSTEAUSJLDSV-UHFFFAOYSA-N
MW512.53 g/mol
LogP4.58
Rot. Bonds10

About ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22537012) has the molecular formula C27H24N6O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22537012
Molecular FormulaC27H24N6O5
Molecular Weight512.53 g/mol
Exact Mass512.18
IUPAC Nameethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C27H24N6O5/c1-2-38-27(35)20-15-9-10-16-21(20)30-24-23(33(36)37)25(29-17-28-24)31-32-26(34)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,22H,2H2,1H3,(H,32,34)(H2,28,29,30,31)
InChIKeyMYSSTEAUSJLDSV-UHFFFAOYSA-N
XLogP4.58
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531951
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22532307
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 23490593
ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22525841
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531084

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22537012) is ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is MYSSTEAUSJLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5/c1-2-38-27(35)20-15-9-10-16-21(20)30-24-23(33(36)37)25(29-17-28-24)31-32-26(34)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,22H,2H2,1H3,(H,32,34)(H2,28,29,30,31).
What are the key properties of ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 512.53 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22537012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).