tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C14H17F4N3O2 — CID 66970068

IUPACtert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(CF)nc2C(F)(F)F)C1
InChIInChI=1S/C14H17F4N3O2/c1-13(2,3)23-12(22)21-5-4-8-9(7-21)19-10(6-15)20-11(8)14(16,17)18/h4-7H2,1-3H3
InChIKeyCIXLGWOOVHOGDS-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 66970068) has the molecular formula C14H17F4N3O2 and a molecular weight of 335.30 g/mol. Its IUPAC name is tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID66970068
Molecular FormulaC14H17F4N3O2
Molecular Weight335.30 g/mol
Exact Mass335.13
IUPAC Nametert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(CF)nc2C(F)(F)F)C1
InChIInChI=1S/C14H17F4N3O2/c1-13(2,3)23-12(22)21-5-4-8-9(7-21)19-10(6-15)20-11(8)14(16,17)18/h4-7H2,1-3H3
InChIKeyCIXLGWOOVHOGDS-UHFFFAOYSA-N
XLogP3.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 66970068) is tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(CF)nc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is CIXLGWOOVHOGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O2/c1-13(2,3)23-12(22)21-5-4-8-9(7-21)19-10(6-15)20-11(8)14(16,17)18/h4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 335.30 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(fluoromethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66970068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).