4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C9H10F3N3O — CID 81222509

IUPAC4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFC(F)(F)COc1ncnc2c1CNCC2
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)4-16-8-6-3-13-2-1-7(6)14-5-15-8/h5,13H,1-4H2
InChIKeyMLRRQKLVHXLZIH-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.06
Rot. Bonds2

About 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 81222509) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID81222509
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESFC(F)(F)COc1ncnc2c1CNCC2
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)4-16-8-6-3-13-2-1-7(6)14-5-15-8/h5,13H,1-4H2
InChIKeyMLRRQKLVHXLZIH-UHFFFAOYSA-N
XLogP1.06
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50988019
4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50989214
2-methyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
CID 22943724
2-chloro-4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidinehydrochloride
CID 155820520
4-ethoxy-6-(2-methoxyethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53538543
4-(2,2-Difluoroethoxy)-5,6,7,8-tetrahydroquinazoline
CID 126954579
2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;dihydrochloride
CID 11689299
2-cyclopropyl-4-(3,3,3-trifluoropropoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 11689300
4-Methoxy-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 18456522
4-(Difluoromethoxy)-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 117678140
2-cyclopropyl-4-(4,4,4-trifluorobutoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219170
2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219183

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 81222509) is 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is FC(F)(F)COc1ncnc2c1CNCC2.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is MLRRQKLVHXLZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)4-16-8-6-3-13-2-1-7(6)14-5-15-8/h5,13H,1-4H2.
What are the key properties of 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 233.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 81222509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).