ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate

C35H37N5O3 — CID 177379213

IUPACethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(Cc3ccc(C)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C35H37N5O3/c1-5-42-34(41)31-21-37-35(38-30-14-16-40(17-15-30)22-27-8-6-23(2)7-9-27)39-33(31)43-32-24(3)18-29(19-25(32)4)28-12-10-26(20-36)11-13-28/h6-13,18-19,21,30H,5,14-17,22H2,1-4H3,(H,37,38,39)
InChIKeyAKABCTQPEWGPMZ-UHFFFAOYSA-N
MW575.71 g/mol
LogP6.99
Rot. Bonds9

About ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate

ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 177379213) has the molecular formula C35H37N5O3 and a molecular weight of 575.71 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID177379213
Molecular FormulaC35H37N5O3
Molecular Weight575.71 g/mol
Exact Mass575.29
IUPAC Nameethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(Cc3ccc(C)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIInChI=1S/C35H37N5O3/c1-5-42-34(41)31-21-37-35(38-30-14-16-40(17-15-30)22-27-8-6-23(2)7-9-27)39-33(31)43-32-24(3)18-29(19-25(32)4)28-12-10-26(20-36)11-13-28/h6-13,18-19,21,30H,5,14-17,22H2,1-4H3,(H,37,38,39)
InChIKeyAKABCTQPEWGPMZ-UHFFFAOYSA-N
XLogP6.99
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379220
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
4-[5-(furan-3-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 164610232
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
CID 155523232
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 147496930
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855591
4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
CID 146176514
(E)-3-[4-[5-(6-fluoro-3-pyridinyl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
CID 164610357
4-[5-bromo-2-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24960231
4-(4-cyano-2,6-dimethylphenoxy)-2-[[1-[4-(methanesulfonamido)phenyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 170855613
4-[2-[[1-[(2-chloro-4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5-fluoropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24962057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate (CID 177379213) is ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C.
What is the InChIKey of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is AKABCTQPEWGPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3/c1-5-42-34(41)31-21-37-35(38-30-14-16-40(17-15-30)22-27-8-6-23(2)7-9-27)39-33(31)43-32-24(3)18-29(19-25(32)4)28-12-10-26(20-36)11-13-28/h6-13,18-19,21,30H,5,14-17,22H2,1-4H3,(H,37,38,39).
What are the key properties of ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate?
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 177379213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).