ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate

C23H27N5O4 — CID 22525841

IUPACethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(NC23CC4CC(CC(C4)C2)C3)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O4/c1-2-32-22(29)17-5-3-4-6-18(17)26-20-19(28(30)31)21(25-13-24-20)27-23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,13-16H,2,7-12H2,1H3,(H2,24,25,26,27)
InChIKeyRLWABAYWOCZOIR-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.69
Rot. Bonds7

About ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22525841) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22525841
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(NC23CC4CC(CC(C4)C2)C3)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O4/c1-2-32-22(29)17-5-3-4-6-18(17)26-20-19(28(30)31)21(25-13-24-20)27-23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,13-16H,2,7-12H2,1H3,(H2,24,25,26,27)
InChIKeyRLWABAYWOCZOIR-UHFFFAOYSA-N
XLogP4.69
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
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

ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
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-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
ethyl 2-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 22539049
ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 23490593
ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23479316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22525841) is ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(NC23CC4CC(CC(C4)C2)C3)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is RLWABAYWOCZOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-2-32-22(29)17-5-3-4-6-18(17)26-20-19(28(30)31)21(25-13-24-20)27-23-10-14-7-15(11-23)9-16(8-14)12-23/h3-6,13-16H,2,7-12H2,1H3,(H2,24,25,26,27).
What are the key properties of ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22525841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).