5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

C9H10F3IN2O — CID 115517832

IUPAC5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O/c1-6-14-5-7(13)8(16)15(6)4-2-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyZUAJMDDLNUGSNQ-UHFFFAOYSA-N
MW346.09 g/mol
LogP2.50
Rot. Bonds3

About 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one

5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 115517832) has the molecular formula C9H10F3IN2O and a molecular weight of 346.09 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID115517832
Molecular FormulaC9H10F3IN2O
Molecular Weight346.09 g/mol
Exact Mass345.98
IUPAC Name5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O/c1-6-14-5-7(13)8(16)15(6)4-2-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyZUAJMDDLNUGSNQ-UHFFFAOYSA-N
XLogP2.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.09
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
5-Bromo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310946
3-(Difluoromethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340262
5-Iodo-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66340272
5-Iodo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 66341403
Trifluoro-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]boranuide
CID 66342288
3-(2,2-Difluoroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66342474
5-Iodo-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66342708
5-Iodo-2-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66342935
5-Iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66343156
3-(2-Fluoroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 80694646
3-(3-Fluoropropyl)-5-iodo-2-methylpyrimidin-4-one
CID 81113788

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 115517832) is 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCC(F)(F)F.
What is the InChIKey of 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is ZUAJMDDLNUGSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O/c1-6-14-5-7(13)8(16)15(6)4-2-3-9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one?
5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 346.09 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 115517832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).