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

C9H8F3N3O2 — CID 68524176

IUPAC2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2cnc(C(F)(F)F)nc2C1
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7-13-3-5-1-2-15(8(16)17)4-6(5)14-7/h3H,1-2,4H2,(H,16,17)
InChIKeyHQOYHCVAYZEGAT-UHFFFAOYSA-N
MW247.18 g/mol
LogP1.53
Rot. Bonds

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

2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 68524176) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID68524176
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2cnc(C(F)(F)F)nc2C1
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7-13-3-5-1-2-15(8(16)17)4-6(5)14-7/h3H,1-2,4H2,(H,16,17)
InChIKeyHQOYHCVAYZEGAT-UHFFFAOYSA-N
XLogP1.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Boc-2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 71711013
tert-butyl 2-amino-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 75487617
2-methyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 53565323
7-[2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 53568970
6-(tert-Butoxycarbonyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 69223721
2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 18456517
2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine hydrochloride
CID 18456518
6-methyl-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909206
7-ethyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930406
6-propan-2-yl-2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59513895
7-tert-butyl-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 59539575
4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 66969836

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 68524176) is 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is O=C(O)N1CCc2cnc(C(F)(F)F)nc2C1.
What is the InChIKey of 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is HQOYHCVAYZEGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)7-13-3-5-1-2-15(8(16)17)4-6(5)14-7/h3H,1-2,4H2,(H,16,17).
What are the key properties of 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 247.18 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 68524176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).