4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one

C7H8F2IN3O — CID 136958115

IUPAC4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CC(F)F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C7H8F2IN3O/c1-13(2-4(8)9)6-5(10)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14)
InChIKeyGROVCCHNFIDBSL-UHFFFAOYSA-N
MW315.06 g/mol
LogP1.08
Rot. Bonds3

About 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136958115) has the molecular formula C7H8F2IN3O and a molecular weight of 315.06 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136958115
Molecular FormulaC7H8F2IN3O
Molecular Weight315.06 g/mol
Exact Mass314.97
IUPAC Name4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCN(CC(F)F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C7H8F2IN3O/c1-13(2-4(8)9)6-5(10)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14)
InChIKeyGROVCCHNFIDBSL-UHFFFAOYSA-N
XLogP1.08
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.06
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136958115) is 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one is CN(CC(F)F)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GROVCCHNFIDBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2IN3O/c1-13(2-4(8)9)6-5(10)7(14)12-3-11-6/h3-4H,2H2,1H3,(H,11,12,14).
What are the key properties of 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 315.06 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136958115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).