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

C18H19F3N2O3 — CID 8651050

IUPACethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O3/c1-3-26-16(24)14-10(2)23(11-8-9-11)17(25)22-15(14)12-6-4-5-7-13(12)18(19,20)21/h4-7,11,15H,3,8-9H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyTXNSCIAYEDDPHY-HNNXBMFYSA-N
MW368.36 g/mol
LogP3.77
Rot. Bonds4

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

ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8651050) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8651050
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Nameethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3N2O3/c1-3-26-16(24)14-10(2)23(11-8-9-11)17(25)22-15(14)12-6-4-5-7-13(12)18(19,20)21/h4-7,11,15H,3,8-9H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyTXNSCIAYEDDPHY-HNNXBMFYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

ethyl 3-cyclopropyl-6-(2,3-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17499015
methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087103
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
ethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651049
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9449199
ethyl (6R)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651031
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 41095613
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 11944229
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
2-methoxyethyl (6R)-3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651193
ethyl (6R)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139287

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 8651050) is ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is TXNSCIAYEDDPHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c1-3-26-16(24)14-10(2)23(11-8-9-11)17(25)22-15(14)12-6-4-5-7-13(12)18(19,20)21/h4-7,11,15H,3,8-9H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8651050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).