2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C9H10F3N3O — CID 136941656

IUPAC2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)3-7-14-6-4-13-2-1-5(6)8(16)15-7/h13H,1-4H2,(H,14,15,16)
InChIKeyYNLZJMZSJDAVNJ-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.52
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136941656) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136941656
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C9H10F3N3O/c10-9(11,12)3-7-14-6-4-13-2-1-5(6)8(16)15-7/h13H,1-4H2,(H,14,15,16)
InChIKeyYNLZJMZSJDAVNJ-UHFFFAOYSA-N
XLogP0.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(4-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137011436
2-methyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135741595
2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941470
2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;hydrochloride
CID 154897279
2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941477
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842439
2-(3-ethoxypentan-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941505
methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
CID 114741952
2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941556
2-(cyclopentylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136992265
2-[(2-fluorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941208
2-(4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941583

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136941656) is 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(CC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YNLZJMZSJDAVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c10-9(11,12)3-7-14-6-4-13-2-1-5(6)8(16)15-7/h13H,1-4H2,(H,14,15,16).
What are the key properties of 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 233.19 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).