methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C21H18F3N3O5 — CID 58069308

IUPACmethyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C(=O)OC)nc1
InChIInChI=1S/C21H18F3N3O5/c1-11-16(19(29)32-3)17(12-7-8-15(25-10-12)18(28)31-2)26-20(30)27(11)14-6-4-5-13(9-14)21(22,23)24/h4-10,17H,1-3H3,(H,26,30)
InChIKeyCYIIPXWZCRGNLH-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.60
Rot. Bonds4

About methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 58069308) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID58069308
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Namemethyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C(=O)OC)nc1
InChIInChI=1S/C21H18F3N3O5/c1-11-16(19(29)32-3)17(12-7-8-15(25-10-12)18(28)31-2)26-20(30)27(11)14-6-4-5-13(9-14)21(22,23)24/h4-10,17H,1-3H3,(H,26,30)
InChIKeyCYIIPXWZCRGNLH-UHFFFAOYSA-N
XLogP3.60
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 58069308) is methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C(=O)OC)nc1.
What is the InChIKey of methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CYIIPXWZCRGNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c1-11-16(19(29)32-3)17(12-7-8-15(25-10-12)18(28)31-2)26-20(30)27(11)14-6-4-5-13(9-14)21(22,23)24/h4-10,17H,1-3H3,(H,26,30).
What are the key properties of methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(6-methoxycarbonyl-3-pyridinyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 58069308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).