methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate

C11H12F3N3O2 — CID 114741952

IUPACmethyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(CC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H12F3N3O2/c1-19-10(18)9-6-2-3-15-5-7(6)16-8(17-9)4-11(12,13)14/h15H,2-5H2,1H3
InChIKeyBMKJBVCEXAAJPY-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.01
Rot. Bonds2

About methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate

methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate (PubChem CID 114741952) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
PubChem CID114741952
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Namemethyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(CC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C11H12F3N3O2/c1-19-10(18)9-6-2-3-15-5-7(6)16-8(17-9)4-11(12,13)14/h15H,2-5H2,1H3
InChIKeyBMKJBVCEXAAJPY-UHFFFAOYSA-N
XLogP1.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate (CID 114741952) is methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate is COC(=O)c1nc(CC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is BMKJBVCEXAAJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-19-10(18)9-6-2-3-15-5-7(6)16-8(17-9)4-11(12,13)14/h15H,2-5H2,1H3.
What are the key properties of methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate?
methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 275.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114741952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).