ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C28H23F3N4O3 — CID 58674207

IUPACethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNc2ccccc2)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1
InChIInChI=1S/C28H23F3N4O3/c1-2-38-26(36)24-23(17-33-21-8-4-3-5-9-21)35(22-10-6-7-20(15-22)28(29,30)31)27(37)34-25(24)19-13-11-18(16-32)12-14-19/h3-15,25,33H,2,17H2,1H3,(H,34,37)
InChIKeySERCQDMYQPLWNU-UHFFFAOYSA-N
MW520.51 g/mol
LogP5.78
Rot. Bonds7

About ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 58674207) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID58674207
Molecular FormulaC28H23F3N4O3
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC Nameethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNc2ccccc2)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1
InChIInChI=1S/C28H23F3N4O3/c1-2-38-26(36)24-23(17-33-21-8-4-3-5-9-21)35(22-10-6-7-20(15-22)28(29,30)31)27(37)34-25(24)19-13-11-18(16-32)12-14-19/h3-15,25,33H,2,17H2,1H3,(H,34,37)
InChIKeySERCQDMYQPLWNU-UHFFFAOYSA-N
XLogP5.78
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(bromomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 59218315
2-pyridin-1-ium-2-ylethyl 6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 142872699
6-(4-cyanophenyl)-4-methyl-N-[(2-methylphenyl)methyl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 162551559
2-(2-oxopyrrolidin-1-yl)ethyl 6-(4-cyanophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58674274
4-[5-(cyclopropanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684850
4-[5-diethoxyphosphoryl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59684847
4-[(6R)-5-(cyclobutanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59145671
ethyl 4-(4-cyanophenyl)-3-[di(propan-2-yl)carbamoyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 58638577
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 21110161
2-cyanoethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 86605135
6-(4-cyanophenyl)-4-methyl-2-oxo-N-(2,2,2-trifluoroethylsulfonyl)-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 59684879
[6-(4-cyano-2-ethylsulfonylphenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl] hydrogen carbonate
CID 66601851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 58674207) is ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CNc2ccccc2)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SERCQDMYQPLWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-2-38-26(36)24-23(17-33-21-8-4-3-5-9-21)35(22-10-6-7-20(15-22)28(29,30)31)27(37)34-25(24)19-13-11-18(16-32)12-14-19/h3-15,25,33H,2,17H2,1H3,(H,34,37).
What are the key properties of ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 520.51 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 58674207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).