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

C21H22F3N3O3 — CID 135871455

IUPACmethyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N/Cc1ccco1
InChIInChI=1S/C21H22F3N3O3/c1-4-27-13(2)17(19(28)29-3)18(14-7-5-8-15(11-14)21(22,23)24)26-20(27)25-12-16-9-6-10-30-16/h5-11,18H,4,12H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyHDHDTGLBMFYBKP-SFHVURJKSA-N
MW421.42 g/mol
LogP4.27
Rot. Bonds5

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

methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135871455) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135871455
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Namemethyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N/Cc1ccco1
InChIInChI=1S/C21H22F3N3O3/c1-4-27-13(2)17(19(28)29-3)18(14-7-5-8-15(11-14)21(22,23)24)26-20(27)25-12-16-9-6-10-30-16/h5-11,18H,4,12H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyHDHDTGLBMFYBKP-SFHVURJKSA-N
XLogP4.27
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate
CID 135998811
methyl (6S)-3-ethyl-4-methyl-6-[3-(trifluoromethyl)phenyl]-2-[(3,4,5-trimethoxyphenyl)methylimino]-1,6-dihydropyrimidine-5-carboxylate
CID 135871443
methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087104
methyl (6S)-3-ethyl-6-(3-fluorophenyl)-4-methyl-2-(2-pyridin-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135693580
methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135871476
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652450
methyl (6R)-6-(3-cyanophenyl)-4-methyl-2-oxo-3-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 30658724
methyl (6R)-6-(3-cyanophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41462541
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753539
ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93098814

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 135871455) is methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N/Cc1ccco1.
What is the InChIKey of methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HDHDTGLBMFYBKP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-4-27-13(2)17(19(28)29-3)18(14-7-5-8-15(11-14)21(22,23)24)26-20(27)25-12-16-9-6-10-30-16/h5-11,18H,4,12H2,1-3H3,(H,25,26)/t18-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135871455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).