ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate

C18H19F3N4O2 — CID 133387279

IUPACethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
InChIInChI=1S/C18H19F3N4O2/c1-3-27-16(26)17(2)6-9-25(11-17)14-10-13(18(19,20)21)23-15(24-14)12-4-7-22-8-5-12/h4-5,7-8,10H,3,6,9,11H2,1-2H3
InChIKeySMMKXKKMMVCFFP-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.34
Rot. Bonds4

About ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate

ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate (PubChem CID 133387279) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
PubChem CID133387279
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Nameethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1
InChIInChI=1S/C18H19F3N4O2/c1-3-27-16(26)17(2)6-9-25(11-17)14-10-13(18(19,20)21)23-15(24-14)12-4-7-22-8-5-12/h4-5,7-8,10H,3,6,9,11H2,1-2H3
InChIKeySMMKXKKMMVCFFP-UHFFFAOYSA-N
XLogP3.34
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052385
ethyl 1-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387241
2,2-dimethyl-1-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133310194
methyl 2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 133450225
4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 133458800
(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133319211
1-ethyl-3-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 166325400
ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate
CID 133387200
2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322882
4-(2,5-dimethylpyrrolidin-1-yl)-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 71853934
ethyl 1-(6-chloro-4-cyanoquinolin-2-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387122
4-[1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxypyridine-2-carboxamide
CID 133444137

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate (CID 133387279) is ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1.
What is the InChIKey of ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate?
The InChIKey is SMMKXKKMMVCFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-3-27-16(26)17(2)6-9-25(11-17)14-10-13(18(19,20)21)23-15(24-14)12-4-7-22-8-5-12/h4-5,7-8,10H,3,6,9,11H2,1-2H3.
What are the key properties of ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate?
ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate has a molecular weight of 380.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 133387279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).