ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate

C23H22N4O3 — CID 22142616

IUPACethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2cccc(OC)c2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22N4O3/c1-3-30-22(28)20-15-26-23(25-12-11-16-5-4-6-19(13-16)29-2)27-21(20)18-9-7-17(14-24)8-10-18/h4-10,13,15H,3,11-12H2,1-2H3,(H,25,26,27)
InChIKeyGPHRLGLOTRZNAP-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.86
Rot. Bonds8

About ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate

ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate (PubChem CID 22142616) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate
PubChem CID22142616
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Nameethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2cccc(OC)c2)nc1-c1ccc(C#N)cc1
InChIInChI=1S/C23H22N4O3/c1-3-30-22(28)20-15-26-23(25-12-11-16-5-4-6-19(13-16)29-2)27-21(20)18-9-7-17(14-24)8-10-18/h4-10,13,15H,3,11-12H2,1-2H3,(H,25,26,27)
InChIKeyGPHRLGLOTRZNAP-UHFFFAOYSA-N
XLogP3.86
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyanomethyl)-4-(2-(4-(3-(diethylamino)propoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 25063025
2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 25218725
N-{5H-chromeno[4,3-d]pyrimidin-2-yl}-4-methylbenzamide
CID 3270154
Methyl 4-[[4-(2-aminopyrimidin-4-yl)-2-cyanophenoxy]methyl]cyclohexane-1-carboxylate
CID 71520897
Ethyl 4-[3-[2-(4-cyanoanilino)pyrimidin-4-yl]oxyphenyl]-2,4-dioxobutanoate
CID 129909167
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155527821
2-(4-aminobutylamino)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155562339
US10308615, Example 37
CID 124112196
US10308615, Example 55
CID 134539249
2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide
CID 25218717
2-[benzyl(methyl)amino]-4-(2-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218722
2-[benzyl(methyl)amino]-4-(3-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
CID 25218723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate (CID 22142616) is ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCc2cccc(OC)c2)nc1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate?
The InChIKey is GPHRLGLOTRZNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-30-22(28)20-15-26-23(25-12-11-16-5-4-6-19(13-16)29-2)27-21(20)18-9-7-17(14-24)8-10-18/h4-10,13,15H,3,11-12H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 22142616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).