ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C26H25F3N4O4 — CID 118691691

IUPACethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1C(=O)N(C)C
InChIInChI=1S/C26H25F3N4O4/c1-6-37-24(35)21-15(2)33(18-9-7-8-17(13-18)26(27,28)29)25(36)32(5)22(21)19-11-10-16(14-30)12-20(19)23(34)31(3)4/h7-13,22H,6H2,1-5H3
InChIKeyQMUNYOSHJAOPHD-UHFFFAOYSA-N
MW514.50 g/mol
LogP4.73
Rot. Bonds5

About ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 118691691) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
PubChem CID118691691
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Nameethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1C(=O)N(C)C
InChIInChI=1S/C26H25F3N4O4/c1-6-37-24(35)21-15(2)33(18-9-7-8-17(13-18)26(27,28)29)25(36)32(5)22(21)19-11-10-16(14-30)12-20(19)23(34)31(3)4/h7-13,22H,6H2,1-5H3
InChIKeyQMUNYOSHJAOPHD-UHFFFAOYSA-N
XLogP4.73
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 118691691) is ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(C)C1c1ccc(C#N)cc1C(=O)N(C)C.
What is the InChIKey of ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is QMUNYOSHJAOPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-6-37-24(35)21-15(2)33(18-9-7-8-17(13-18)26(27,28)29)25(36)32(5)22(21)19-11-10-16(14-30)12-20(19)23(34)31(3)4/h7-13,22H,6H2,1-5H3.
What are the key properties of ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 514.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-cyano-2-(dimethylcarbamoyl)phenyl]-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 118691691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).