methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate

C23H23F4N3O2 — CID 135998811

IUPACmethyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)C(c2cccc(F)c2)N/C1=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F4N3O2/c1-4-30-14(2)19(21(31)32-3)20(16-8-6-10-18(24)12-16)29-22(30)28-13-15-7-5-9-17(11-15)23(25,26)27/h5-12,20H,4,13H2,1-3H3,(H,28,29)
InChIKeyHTWXSWFRJBHKST-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.81
Rot. Bonds5

About methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate

methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 135998811) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID135998811
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Namemethyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(C)=C(C(=O)OC)C(c2cccc(F)c2)N/C1=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F4N3O2/c1-4-30-14(2)19(21(31)32-3)20(16-8-6-10-18(24)12-16)29-22(30)28-13-15-7-5-9-17(11-15)23(25,26)27/h5-12,20H,4,13H2,1-3H3,(H,28,29)
InChIKeyHTWXSWFRJBHKST-UHFFFAOYSA-N
XLogP4.81
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate (CID 135998811) is methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate is CCN1C(C)=C(C(=O)OC)C(c2cccc(F)c2)N/C1=N/Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HTWXSWFRJBHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c1-4-30-14(2)19(21(31)32-3)20(16-8-6-10-18(24)12-16)29-22(30)28-13-15-7-5-9-17(11-15)23(25,26)27/h5-12,20H,4,13H2,1-3H3,(H,28,29).
What are the key properties of methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.45 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-6-(3-fluorophenyl)-4-methyl-2-[[3-(trifluoromethyl)phenyl]methylimino]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 135998811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).