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

C10H12F3N3O — CID 136941531

IUPAC2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)3-1-8-15-7-5-14-4-2-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17)
InChIKeyDNPPNLPPBJWCMJ-UHFFFAOYSA-N
MW247.22 g/mol
LogP0.91
Rot. Bonds2

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

2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136941531) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136941531
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCC(F)(F)F)nc2c1CCNC2
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)3-1-8-15-7-5-14-4-2-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17)
InChIKeyDNPPNLPPBJWCMJ-UHFFFAOYSA-N
XLogP0.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 135931992
2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-D]pyrimidin-4-OL
CID 135610100
2-(Trifluoromethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 136145843
4-Oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 136392037
3-(2,2,2-Trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 83895445
2-(4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103483905
7-Propyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866006
7-Ethyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866026
7-Butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866046
7-(2-Chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866066
7-(Cyclopropylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866106
7-(Ethoxymethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866126

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136941531) is 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(CCC(F)(F)F)nc2c1CCNC2.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DNPPNLPPBJWCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c11-10(12,13)3-1-8-15-7-5-14-4-2-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17).
What are the key properties of 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 247.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).