3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C13H10F3IN2O4 — CID 134115870

IUPAC3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc(OC)c1I
InChIInChI=1S/C13H10F3IN2O4/c1-22-7-3-6(4-8(23-2)11(7)17)19-10(20)5-9(13(14,15)16)18-12(19)21/h3-5H,1-2H3,(H,18,21)
InChIKeyFJGVAXCSVAORER-UHFFFAOYSA-N
MW442.13 g/mol
LogP2.17
Rot. Bonds3

About 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 134115870) has the molecular formula C13H10F3IN2O4 and a molecular weight of 442.13 g/mol. Its IUPAC name is 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID134115870
Molecular FormulaC13H10F3IN2O4
Molecular Weight442.13 g/mol
Exact Mass441.96
IUPAC Name3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc(OC)c1I
InChIInChI=1S/C13H10F3IN2O4/c1-22-7-3-6(4-8(23-2)11(7)17)19-10(20)5-9(13(14,15)16)18-12(19)21/h3-5H,1-2H3,(H,18,21)
InChIKeyFJGVAXCSVAORER-UHFFFAOYSA-N
XLogP2.17
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.13
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dichloro-4-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 134115598
3-(6-methoxy-3-pyridinyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 10968150
3-[3-(2-methoxy-5-methylphenyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 11154742
6-(1,1-difluorobut-3-enyl)-3-(4-methoxyphenyl)-1H-pyrimidine-2,4-dione
CID 11522411
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-2-(2-ethyl-6-methylphenoxy)benzonitrile
CID 156716033
3-[4-chloro-3-[(2-propoxy-3-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 153426104
3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 19009607
3-(3-chloro-5-fluorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 163286762
5-iodo-4-methoxy-6-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111016
3-[4-(furan-2-ylmethoxy)-3-nitrophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 23377288
[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
CID 23160431
3-(3,5-dichloro-4-iodophenyl)-6-propan-2-yl-1H-pyrimidine-2,4-dione
CID 134093607

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 134115870) is 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is COc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc(OC)c1I.
What is the InChIKey of 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is FJGVAXCSVAORER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3IN2O4/c1-22-7-3-6(4-8(23-2)11(7)17)19-10(20)5-9(13(14,15)16)18-12(19)21/h3-5H,1-2H3,(H,18,21).
What are the key properties of 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 442.13 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-3,5-dimethoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 134115870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).