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

C9H8F3N3O2 — CID 66969836

IUPAC4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2c(ncnc2C(F)(F)F)C1
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7-5-1-2-15(8(16)17)3-6(5)13-4-14-7/h4H,1-3H2,(H,16,17)
InChIKeyPCOOFUFKEAZYJT-UHFFFAOYSA-N
MW247.18 g/mol
LogP1.53
Rot. Bonds

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

4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 66969836) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID66969836
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2c(ncnc2C(F)(F)F)C1
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)7-5-1-2-15(8(16)17)3-6(5)13-4-14-7/h4H,1-3H2,(H,16,17)
InChIKeyPCOOFUFKEAZYJT-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

4-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 58333901
4-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
CID 66969187
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
5-tert-butyl-2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 66969243
tert-butyl-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
CID 66969387
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
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 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 66969836) is 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is O=C(O)N1CCc2c(ncnc2C(F)(F)F)C1.
What is the InChIKey of 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is PCOOFUFKEAZYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)7-5-1-2-15(8(16)17)3-6(5)13-4-14-7/h4H,1-3H2,(H,16,17).
What are the key properties of 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
4-(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 4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 66969836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).