ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate

C22H24N4O2 — CID 112899332

IUPACethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(NCCCc3ccccc3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-2-28-21(27)18-10-12-19(13-11-18)25-22-24-16-14-20(26-22)23-15-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-14,16H,2,6,9,15H2,1H3,(H2,23,24,25,26)
InChIKeyJFAVLGAEKYOTAO-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.44
Rot. Bonds9

About ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112899332) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112899332
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(NCCCc3ccccc3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-2-28-21(27)18-10-12-19(13-11-18)25-22-24-16-14-20(26-22)23-15-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-14,16H,2,6,9,15H2,1H3,(H2,23,24,25,26)
InChIKeyJFAVLGAEKYOTAO-UHFFFAOYSA-N
XLogP4.44
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112895443
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879
4-N-(3-phenylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899309
ethyl 4-[[4-[benzyl(methyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305222
4-N-(4-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899361

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate (CID 112899332) is ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(NCCCc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is JFAVLGAEKYOTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-2-28-21(27)18-10-12-19(13-11-18)25-22-24-16-14-20(26-22)23-15-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-14,16H,2,6,9,15H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112899332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).