6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H16F3N3O2 — CID 135861994

IUPAC6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)oc1C
InChIInChI=1S/C15H16F3N3O2/c1-8-5-10(23-9(8)2)6-21-4-3-12-11(7-21)13(22)20-14(19-12)15(16,17)18/h5H,3-4,6-7H2,1-2H3,(H,19,20,22)
InChIKeyVGRYNJXFSUTJML-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.56
Rot. Bonds2

About 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861994) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861994
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)oc1C
InChIInChI=1S/C15H16F3N3O2/c1-8-5-10(23-9(8)2)6-21-4-3-12-11(7-21)13(22)20-14(19-12)15(16,17)18/h5H,3-4,6-7H2,1-2H3,(H,19,20,22)
InChIKeyVGRYNJXFSUTJML-UHFFFAOYSA-N
XLogP2.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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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-Methyl-2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9101903
7-Methyl-2-[[(5-methylfuran-2-yl)methyl-propan-2-ylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47050181
9-Methyl-2-[[(5-methylfuran-2-yl)methyl-propan-2-ylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47059954
Pyrimido[2,1-c][1,4]oxazine-2-carboxamide, 4,6,7,9-tetrahydro-3-hydroxy-9,9-dimethyl-N-[[5-methyl-2-(trifluoromethyl)-3-furanyl]methyl]-4-oxo-
CID 54735149
2-{7-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-[(furan-2-YL)methyl]acetamide
CID 53031254
2-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-[(furan-2-YL)methyl]acetamide
CID 53143432
5-Chloro-2-imino-1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyridine-3-carboxamide
CID 59151616
1-(furan-2-ylmethyl)-2,7,7-trimethyl-4,4-bis(trifluoromethyl)-6,8-dihydro-3H-quinazolin-1-ium-5-one
CID 7155244
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(furan-2-ylmethyl)acetamide
CID 49807273
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 49807274
2-[4-ethyl-2-(3-fluorophenyl)-6-oxopyrimidin-1(6H)-yl]-N-(furan-2-ylmethyl)acetamide
CID 49813856

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861994) is 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)oc1C.
What is the InChIKey of 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VGRYNJXFSUTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-8-5-10(23-9(8)2)6-21-4-3-12-11(7-21)13(22)20-14(19-12)15(16,17)18/h5H,3-4,6-7H2,1-2H3,(H,19,20,22).
What are the key properties of 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 327.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).