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

C17H22F3N3O2 — CID 66969243

IUPAC5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)Cc2nc(C3CCC3)nc(C(F)(F)F)c21
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)10-7-23(15(24)25)8-11-12(10)13(17(18,19)20)22-14(21-11)9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,24,25)
InChIKeyFAEWQBVYOIVLOT-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.39
Rot. Bonds1

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

5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 66969243) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID66969243
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)Cc2nc(C3CCC3)nc(C(F)(F)F)c21
InChIInChI=1S/C17H22F3N3O2/c1-16(2,3)10-7-23(15(24)25)8-11-12(10)13(17(18,19)20)22-14(21-11)9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,24,25)
InChIKeyFAEWQBVYOIVLOT-UHFFFAOYSA-N
XLogP4.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-chloro-4-(trifluoromethyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 165997514
4-methyl-6-propan-2-yl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 118744107
t-butyl 2-methyl-4-(trifluoromethyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-carboxylate
CID 66969237
tert-butyl 2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969241
tert-butyl 2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969443
tert-butyl 2-propan-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969533
tert-butyl 2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969657
tert-butyl 2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969688
4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 66969836
tert-butyl 2-ethyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969866
tert-butyl 2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969895
tert-butyl 2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66970065

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 66969243) is 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is CC(C)(C)C1CN(C(=O)O)Cc2nc(C3CCC3)nc(C(F)(F)F)c21.
What is the InChIKey of 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is FAEWQBVYOIVLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-16(2,3)10-7-23(15(24)25)8-11-12(10)13(17(18,19)20)22-14(21-11)9-5-4-6-9/h9-10H,4-8H2,1-3H3,(H,24,25).
What are the key properties of 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 66969243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).