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

C13H11F3IN3O2 — CID 135862414

IUPAC6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(I)o1)CC2
InChIInChI=1S/C13H11F3IN3O2/c14-13(15,16)12-18-9-3-4-20(6-8(9)11(21)19-12)5-7-1-2-10(17)22-7/h1-2H,3-6H2,(H,18,19,21)
InChIKeyOZHBYGQPQITEFB-UHFFFAOYSA-N
MW425.15 g/mol
LogP2.54
Rot. Bonds2

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

6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862414) has the molecular formula C13H11F3IN3O2 and a molecular weight of 425.15 g/mol. Its IUPAC name is 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862414
Molecular FormulaC13H11F3IN3O2
Molecular Weight425.15 g/mol
Exact Mass424.98
IUPAC Name6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(I)o1)CC2
InChIInChI=1S/C13H11F3IN3O2/c14-13(15,16)12-18-9-3-4-20(6-8(9)11(21)19-12)5-7-1-2-10(17)22-7/h1-2H,3-6H2,(H,18,19,21)
InChIKeyOZHBYGQPQITEFB-UHFFFAOYSA-N
XLogP2.54
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.15
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-((furan-2-ylmethyl)amino)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 1083179
N-(furan-2-ylmethyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 5310240
7-Methyl-2-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 9101903
7-ethyl-1-(furan-2-ylmethyl)-5,5-bis(trifluoromethyl)-5,8-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 1204919
5-Chloro-2-imino-1-[[5-(trifluoromethyl)furan-2-yl]methyl]pyridine-3-carboxamide
CID 59151616
5-Chloro-2-imino-1-{[5-(trifluoromethyl)-2-furyl]methyl}-1,2-dihydropyridine-3-carboxamide hydrochloride
CID 68662202
N-(furan-2-ylmethyl)-N-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 47017339
4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]pyrimidine-5-carboxamide
CID 72870071
13-fluoro-N-(furan-2-ylmethyl)-2-oxo-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-5-carboxamide
CID 92127945
2-methyl-6-oxo-N-[(1S)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-pyrimidine-5-carboxamide
CID 97123483
2-methyl-6-oxo-N-[(1R)-2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1H-pyrimidine-5-carboxamide
CID 97123484
N-(furan-2-ylmethyl)-4-oxo-N-(2,2,2-trifluoroethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
CID 133996647

Frequently Asked Questions

What is the IUPAC name of 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862414) is 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1ccc(I)o1)CC2.
What is the InChIKey of 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OZHBYGQPQITEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3IN3O2/c14-13(15,16)12-18-9-3-4-20(6-8(9)11(21)19-12)5-7-1-2-10(17)22-7/h1-2H,3-6H2,(H,18,19,21).
What are the key properties of 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 425.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-iodofuran-2-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).