ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate

C23H28F3N3O4 — CID 139677302

IUPACethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(=O)N(C)C2CCCCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H28F3N3O4/c1-4-33-20(30)18-14(2)27-21(31)29(22(32)28(3)15-10-6-5-7-11-15)19(18)16-12-8-9-13-17(16)23(24,25)26/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3,(H,27,31)
InChIKeyRPSZGUBCBYSTGP-UHFFFAOYSA-N
MW467.49 g/mol
LogP4.99
Rot. Bonds4

About ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139677302) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID139677302
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Nameethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N(C(=O)N(C)C2CCCCC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C23H28F3N3O4/c1-4-33-20(30)18-14(2)27-21(31)29(22(32)28(3)15-10-6-5-7-11-15)19(18)16-12-8-9-13-17(16)23(24,25)26/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3,(H,27,31)
InChIKeyRPSZGUBCBYSTGP-UHFFFAOYSA-N
XLogP4.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 3754011
ethyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488610
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050
2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2831698
N-cycloheptyl-N-methyl-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 112806629
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
diethyl 2-methyl-6-(phenylmethoxycarbonylamino)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 13393047
methyl 6-methyl-3-nitro-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 16680618
ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
(4-methylphenyl)methyl (4S)-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7414226

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (CID 139677302) is ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N(C(=O)N(C)C2CCCCC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is RPSZGUBCBYSTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4/c1-4-33-20(30)18-14(2)27-21(31)29(22(32)28(3)15-10-6-5-7-11-15)19(18)16-12-8-9-13-17(16)23(24,25)26/h8-9,12-13,15,19H,4-7,10-11H2,1-3H3,(H,27,31).
What are the key properties of ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[cyclohexyl(methyl)carbamoyl]-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139677302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).