6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one

C6H4ClF2IN2O — CID 114583931

IUPAC6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC(F)F
InChIInChI=1S/C6H4ClF2IN2O/c7-5-4(10)6(13)12(2-11-5)1-3(8)9/h2-3H,1H2
InChIKeyAIOJACHYOZPCMZ-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.77
Rot. Bonds2

About 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one

6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one (PubChem CID 114583931) has the molecular formula C6H4ClF2IN2O and a molecular weight of 320.46 g/mol. Its IUPAC name is 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
PubChem CID114583931
Molecular FormulaC6H4ClF2IN2O
Molecular Weight320.46 g/mol
Exact Mass319.90
IUPAC Name6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC(F)F
InChIInChI=1S/C6H4ClF2IN2O/c7-5-4(10)6(13)12(2-11-5)1-3(8)9/h2-3H,1H2
InChIKeyAIOJACHYOZPCMZ-UHFFFAOYSA-N
XLogP1.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.77
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

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
3-(2,2-Difluoroethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341090
5-Iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66341775
3-(2-Fluoroethyl)-5-iodopyrimidin-4-one
CID 80694477
6-Chloro-5-iodo-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705731
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
6-Chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114582310
5,6-Dichloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582912

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one (CID 114583931) is 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC(F)F.
What is the InChIKey of 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one?
The InChIKey is AIOJACHYOZPCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF2IN2O/c7-5-4(10)6(13)12(2-11-5)1-3(8)9/h2-3H,1H2.
What are the key properties of 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one?
6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one has a molecular weight of 320.46 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-difluoroethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114583931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).