6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C6H3ClF3IN2O — CID 114583777

IUPAC6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC(F)(F)F
InChIInChI=1S/C6H3ClF3IN2O/c7-4-3(11)5(14)13(2-12-4)1-6(8,9)10/h2H,1H2
InChIKeyYPWJZICXWFXKMB-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.06
Rot. Bonds1

About 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 114583777) has the molecular formula C6H3ClF3IN2O and a molecular weight of 338.45 g/mol. Its IUPAC name is 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID114583777
Molecular FormulaC6H3ClF3IN2O
Molecular Weight338.45 g/mol
Exact Mass337.89
IUPAC Name6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC(F)(F)F
InChIInChI=1S/C6H3ClF3IN2O/c7-4-3(11)5(14)13(2-12-4)1-6(8,9)10/h2H,1H2
InChIKeyYPWJZICXWFXKMB-UHFFFAOYSA-N
XLogP2.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633
5-Iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66309063
5-Iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66309502
6-Chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582043
6-Chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582055
6-Chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582209
5,6-Dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582912
5,6-Dichloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582924
5,6-Dichloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114583076
5-Bromo-6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114583350
6-Chloro-5-iodo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114583765
6-Chloro-5-iodo-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583866

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 114583777) is 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC(F)(F)F.
What is the InChIKey of 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is YPWJZICXWFXKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF3IN2O/c7-4-3(11)5(14)13(2-12-4)1-6(8,9)10/h2H,1H2.
What are the key properties of 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 338.45 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 114583777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).