ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate

C17H23N7O2 — CID 20383

IUPACethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(N)nc(N)nc2N(CC)CC)cc1
InChIInChI=1S/C17H23N7O2/c1-4-24(5-2)15-13(14(18)20-17(19)21-15)23-22-12-9-7-11(8-10-12)16(25)26-6-3/h7-10H,4-6H2,1-3H3,(H4,18,19,20,21)/b23-22+
InChIKeyTYKDUZBCZNUTDM-GHVJWSGMSA-N
MW357.42 g/mol
LogP3.08
Rot. Bonds7

About ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate

ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate (PubChem CID 20383) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate
PubChem CID20383
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Nameethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(N)nc(N)nc2N(CC)CC)cc1
InChIInChI=1S/C17H23N7O2/c1-4-24(5-2)15-13(14(18)20-17(19)21-15)23-22-12-9-7-11(8-10-12)16(25)26-6-3/h7-10H,4-6H2,1-3H3,(H4,18,19,20,21)/b23-22+
InChIKeyTYKDUZBCZNUTDM-GHVJWSGMSA-N
XLogP3.08
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-(2,4,6-Triaminopyrimidin-5-yl)diazen-1-yl)benzoic acid
CID 17893
Stk008107
CID 694929
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
Methyl 4-(((5-amino-7-((ethoxycarbonyl)amino)-1,2-dihydropyrido(3,4-b)pyrazin-3-yl)methyl)methylamino)benzoate
CID 97504
2-Butoxy-8-hydroxy-9-(3-methoxycarbonylbenzyl)adenine
CID 10317115
Ethyl 4-({[4-(2-pyridinyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 1296067
Diethyl 4,4'-[(6-methylpyrimidine-2,4-diyl)diimino]dibenzoate
CID 1858265
Ethyl 4-[[6-(4-ethoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 24070578
ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
CID 44532427
Ethyl 4-[[3-(4-pyrrolidin-1-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137644584
5-[[6-(4-Ethoxycarbonylanilino)pyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 145988025
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 4-(diethylamino)benzoate
CID 2447697

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate (CID 20383) is ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(N)nc(N)nc2N(CC)CC)cc1.
What is the InChIKey of ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate?
The InChIKey is TYKDUZBCZNUTDM-GHVJWSGMSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-4-24(5-2)15-13(14(18)20-17(19)21-15)23-22-12-9-7-11(8-10-12)16(25)26-6-3/h7-10H,4-6H2,1-3H3,(H4,18,19,20,21)/b23-22+.
What are the key properties of ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate?
ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate has a molecular weight of 357.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,4-diamino-6-(diethylamino)pyrimidin-5-yl]diazenyl]benzoate is sourced from PubChem (CID 20383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).