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

C23H25F3N4O2 — CID 135871470

IUPACmethyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-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/CCc1ccccn1
InChIInChI=1S/C23H25F3N4O2/c1-4-30-15(2)19(21(31)32-3)20(16-8-7-9-17(14-16)23(24,25)26)29-22(30)28-13-11-18-10-5-6-12-27-18/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,28,29)/t20-/m0/s1
InChIKeyIUZHZFIONXEVNK-FQEVSTJZSA-N
MW446.47 g/mol
LogP4.11
Rot. Bonds6

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

methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135871470) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135871470
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Namemethyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-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/CCc1ccccn1
InChIInChI=1S/C23H25F3N4O2/c1-4-30-15(2)19(21(31)32-3)20(16-8-7-9-17(14-16)23(24,25)26)29-22(30)28-13-11-18-10-5-6-12-27-18/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,28,29)/t20-/m0/s1
InChIKeyIUZHZFIONXEVNK-FQEVSTJZSA-N
XLogP4.11
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 135871470) is methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-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/CCc1ccccn1.
What is the InChIKey of methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IUZHZFIONXEVNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-4-30-15(2)19(21(31)32-3)20(16-8-7-9-17(14-16)23(24,25)26)29-22(30)28-13-11-18-10-5-6-12-27-18/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,28,29)/t20-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-ethyl-4-methyl-2-(2-pyridin-2-ylethylimino)-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135871470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).