3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one

C7H7F2IN2O — CID 66341090

IUPAC3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(F)F)c(=O)c1I
InChIInChI=1S/C7H7F2IN2O/c1-4-6(10)7(13)12(3-11-4)2-5(8)9/h3,5H,2H2,1H3
InChIKeySGBHAUDPVBFUMB-UHFFFAOYSA-N
MW300.05 g/mol
LogP1.42
Rot. Bonds2

About 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one

3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66341090) has the molecular formula C7H7F2IN2O and a molecular weight of 300.05 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID66341090
Molecular FormulaC7H7F2IN2O
Molecular Weight300.05 g/mol
Exact Mass299.96
IUPAC Name3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(F)F)c(=O)c1I
InChIInChI=1S/C7H7F2IN2O/c1-4-6(10)7(13)12(3-11-4)2-5(8)9/h3,5H,2H2,1H3
InChIKeySGBHAUDPVBFUMB-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 51.42
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)-6-methylpyrimidin-4-one
CID 127012678
Ethane;3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141927765
3-Ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 141927766
5-Bromo-3-ethyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 156479955
5-Bromo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66308335
3-(2,2-Difluoroethyl)-5-iodopyrimidin-4-one
CID 66308633
5-Iodo-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66309063
5-Bromo-3-(2,2-difluoroethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 66310885
3-(3-Amino-1,1,1-trifluoropropan-2-yl)-5-iodo-6-methylpyrimidin-4-one
CID 66311009
5-Iodo-6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 66341579
5-Iodo-6-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66341770
5-Iodo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66341775

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one (CID 66341090) is 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC(F)F)c(=O)c1I.
What is the InChIKey of 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is SGBHAUDPVBFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2IN2O/c1-4-6(10)7(13)12(3-11-4)2-5(8)9/h3,5H,2H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one?
3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 300.05 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66341090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).