ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate

C22H24N4O3 — CID 112895443

IUPACethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(NCCc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-3-29-21(27)17-6-8-18(9-7-17)25-22-24-15-13-20(26-22)23-14-12-16-4-10-19(28-2)11-5-16/h4-11,13,15H,3,12,14H2,1-2H3,(H2,23,24,25,26)
InChIKeyWQVCZFCLTMDHHB-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.06
Rot. Bonds9

About ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate (PubChem CID 112895443) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
PubChem CID112895443
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nccc(NCCc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C22H24N4O3/c1-3-29-21(27)17-6-8-18(9-7-17)25-22-24-15-13-20(26-22)23-14-12-16-4-10-19(28-2)11-5-16/h4-11,13,15H,3,12,14H2,1-2H3,(H2,23,24,25,26)
InChIKeyWQVCZFCLTMDHHB-UHFFFAOYSA-N
XLogP4.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
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
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205
ethyl 4-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 4-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzoate
CID 112920140
ethyl 4-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112951285
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
methyl 4-[[4-(3-methylbutylamino)pyrimidin-2-yl]amino]benzoate
CID 112900206
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate (CID 112895443) is ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nccc(NCCc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is WQVCZFCLTMDHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-29-21(27)17-6-8-18(9-7-17)25-22-24-15-13-20(26-22)23-14-12-16-4-10-19(28-2)11-5-16/h4-11,13,15H,3,12,14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112895443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).