3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C16H10F3N3O6 — CID 23377288

IUPAC3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc(OCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10F3N3O6/c17-16(18,19)13-7-14(23)21(15(24)20-13)9-3-4-12(11(6-9)22(25)26)28-8-10-2-1-5-27-10/h1-7H,8H2,(H,20,24)
InChIKeyOCBZECDOPXFKBV-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.62
Rot. Bonds5

About 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 23377288) has the molecular formula C16H10F3N3O6 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID23377288
Molecular FormulaC16H10F3N3O6
Molecular Weight397.27 g/mol
Exact Mass397.05
IUPAC Name3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESO=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc(OCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10F3N3O6/c17-16(18,19)13-7-14(23)21(15(24)20-13)9-3-4-12(11(6-9)22(25)26)28-8-10-2-1-5-27-10/h1-7H,8H2,(H,20,24)
InChIKeyOCBZECDOPXFKBV-UHFFFAOYSA-N
XLogP2.62
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]furan
CID 168527002
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile
CID 156716033
1-(4-chloro-2-nitrophenoxy)-3-(furan-2-ylmethoxy)propan-2-ol
CID 109415104
2-[[2-isocyanato-4-(trifluoromethyl)phenoxy]methyl]furan
CID 169354583
N-(furan-2-ylmethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461282
1-[5-(furan-2-ylmethoxy)-2-nitrophenyl]ethanone
CID 104613742
5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
CID 88831829
N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
CID 63671918
2-[[3-(trifluoromethyl)phenoxy]methyl]furan
CID 101055355
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7103965
2-[4-[2-(1,1-difluoroethoxy)ethoxy]-3-nitrophenyl]-5-(trifluoromethyl)-1H-imidazole
CID 178075227
N-(furan-2-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473626

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 23377288) is 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1ccc(OCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is OCBZECDOPXFKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O6/c17-16(18,19)13-7-14(23)21(15(24)20-13)9-3-4-12(11(6-9)22(25)26)28-8-10-2-1-5-27-10/h1-7H,8H2,(H,20,24).
What are the key properties of 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 397.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 23377288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).