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

C14H14F3N3O2 — CID 135860957

IUPAC6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)o1
InChIInChI=1S/C14H14F3N3O2/c1-8-2-3-9(22-8)6-20-5-4-11-10(7-20)12(21)19-13(18-11)14(15,16)17/h2-3H,4-7H2,1H3,(H,18,19,21)
InChIKeyVPNKRNXVKWPXDW-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.25
Rot. Bonds2

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

6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860957) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860957
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)o1
InChIInChI=1S/C14H14F3N3O2/c1-8-2-3-9(22-8)6-20-5-4-11-10(7-20)12(21)19-13(18-11)14(15,16)17/h2-3H,4-7H2,1H3,(H,18,19,21)
InChIKeyVPNKRNXVKWPXDW-UHFFFAOYSA-N
XLogP2.25
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.25
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
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-isopropyl-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 1080188
N-(2,9-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)furan-2-carboxamide
CID 18566204
1-Ethyl-N-(2-furylmethyl)-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1077472
N-(2-Furylmethyl)-2-imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1077499
1-(butan-2-yl)-N-(furan-2-ylmethyl)-2-imino-8-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 3151509
N-(furan-2-ylmethyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 5310240
2-Amino-4-(furan-2-yl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 137086378
1-(2-Furylmethyl)-2-imino-N,10-dimethyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 1077322
4(3H)-Pyrimidinone, 3,6-dimethyl-2-(5-methyl-2-furanyl)-
CID 453097

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135860957) is 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(CN2CCc3nc(C(F)(F)F)[nH]c(=O)c3C2)o1.
What is the InChIKey of 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VPNKRNXVKWPXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-8-2-3-9(22-8)6-20-5-4-11-10(7-20)12(21)19-13(18-11)14(15,16)17/h2-3H,4-7H2,1H3,(H,18,19,21).
What are the key properties of 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 313.28 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135860957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).