6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C13H12F3N3O2 — CID 135860877

IUPAC6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccco1)CC2
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)12-17-10-3-4-19(6-8-2-1-5-21-8)7-9(10)11(20)18-12/h1-2,5H,3-4,6-7H2,(H,17,18,20)
InChIKeyXBRWCQRIRBZQJV-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.94
Rot. Bonds2

About 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860877) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860877
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccco1)CC2
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)12-17-10-3-4-19(6-8-2-1-5-21-8)7-9(10)11(20)18-12/h1-2,5H,3-4,6-7H2,(H,17,18,20)
InChIKeyXBRWCQRIRBZQJV-UHFFFAOYSA-N
XLogP1.94
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one
CID 1302140
7-(furan-2-yl)-1-(furan-2-ylmethyl)-4-hydroxy-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
CID 662395
5-Chloro-1-(furan-2-ylmethyl)-2-iminopyridine-3-carboxamide
CID 59151549
2-((furan-2-ylmethyl)amino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 1083179
1-(2-Furylmethyl)-2-imino-N,8-dimethyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 656063
N-(2-Furylmethyl)-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 661238
1-Furan-2-ylmethyl-2-imino-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid cyclohexylamide
CID 1077345
N-(2-Furylmethyl)-2-imino-1-(2-methoxyethyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 2927610
N-(2-Furylmethyl)-2-imino-5-oxo-1-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 3151312
N-[(furan-2-yl)methyl]-6-imino-7-(3-methoxypropyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151446
1-cyclopentyl-N-(2-furanylmethyl)-2-imino-5-oxo-3-dipyrido[1,2-d:3'',4''-f]pyrimidinecarboxamide
CID 1077536
1-Cyclopentyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (furan-2-ylmethyl)-amide
CID 1077537

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135860877) is 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccco1)CC2.
What is the InChIKey of 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XBRWCQRIRBZQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)12-17-10-3-4-19(6-8-2-1-5-21-8)7-9(10)11(20)18-12/h1-2,5H,3-4,6-7H2,(H,17,18,20).
What are the key properties of 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 299.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135860877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).