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

C17H22F3N3O2 — CID 66969241

IUPACtert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(C3CCC3)nc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)25-15(24)23-8-7-11-12(9-23)21-14(10-5-4-6-10)22-13(11)17(18,19)20/h10H,4-9H2,1-3H3
InChIKeyADVZRHCWYSYPBG-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.06
Rot. Bonds1

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

tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 66969241) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID66969241
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Nametert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(C3CCC3)nc2C(F)(F)F)C1
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)25-15(24)23-8-7-11-12(9-23)21-14(10-5-4-6-10)22-13(11)17(18,19)20/h10H,4-9H2,1-3H3
InChIKeyADVZRHCWYSYPBG-UHFFFAOYSA-N
XLogP4.06
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 66969241) is tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(C3CCC3)nc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is ADVZRHCWYSYPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-16(2,3)25-15(24)23-8-7-11-12(9-23)21-14(10-5-4-6-10)22-13(11)17(18,19)20/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66969241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).