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

C15H11F4N3O3 — CID 155089697

IUPAC4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2c(ncnc2Oc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C15H11F4N3O3/c16-8-1-2-12(10(5-8)15(17,18)19)25-13-9-3-4-22(14(23)24)6-11(9)20-7-21-13/h1-2,5,7H,3-4,6H2,(H,23,24)
InChIKeySPDVEBLZDSQMPY-UHFFFAOYSA-N
MW357.26 g/mol
LogP3.46
Rot. Bonds2

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

4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 155089697) has the molecular formula C15H11F4N3O3 and a molecular weight of 357.26 g/mol. Its IUPAC name is 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID155089697
Molecular FormulaC15H11F4N3O3
Molecular Weight357.26 g/mol
Exact Mass357.07
IUPAC Name4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2c(ncnc2Oc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C15H11F4N3O3/c16-8-1-2-12(10(5-8)15(17,18)19)25-13-9-3-4-22(14(23)24)6-11(9)20-7-21-13/h1-2,5,7H,3-4,6H2,(H,23,24)
InChIKeySPDVEBLZDSQMPY-UHFFFAOYSA-N
XLogP3.46
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 4-(4-fluoro-2-nitrophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169101079
[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphite
CID 178034816
[5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate
CID 178034819
4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 138635985
(Z,4Z)-2-chloro-3-[4-[4,5-difluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(methylhydrazinylidene)but-2-enal
CID 175629869
(Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal
CID 174200244
tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 175629416
4-[1-[[3-(trifluoromethoxy)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 152769281
tert-butyl 2-ethenyl-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6-[2-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-1,2-dihydroxyethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 146603128
5-chloro-4-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 175629798
2-[[7-(5-chloro-6-oxo-1H-pyridazin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-5-fluorobenzamide
CID 177107855
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yloxy)-4-methoxybenzoic acid
CID 79735334

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 155089697) is 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is O=C(O)N1CCc2c(ncnc2Oc2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is SPDVEBLZDSQMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O3/c16-8-1-2-12(10(5-8)15(17,18)19)25-13-9-3-4-22(14(23)24)6-11(9)20-7-21-13/h1-2,5,7H,3-4,6H2,(H,23,24).
What are the key properties of 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 357.26 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 155089697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).