4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one

C6H6F2IN3O — CID 136957011

IUPAC4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)F)c1I
InChIInChI=1S/C6H6F2IN3O/c7-3(8)1-10-5-4(9)6(13)12-2-11-5/h2-3H,1H2,(H2,10,11,12,13)
InChIKeyIBIHKLBQYFTBSF-UHFFFAOYSA-N
MW301.03 g/mol
LogP1.05
Rot. Bonds3

About 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one

4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957011) has the molecular formula C6H6F2IN3O and a molecular weight of 301.03 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136957011
Molecular FormulaC6H6F2IN3O
Molecular Weight301.03 g/mol
Exact Mass300.95
IUPAC Name4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)F)c1I
InChIInChI=1S/C6H6F2IN3O/c7-3(8)1-10-5-4(9)6(13)12-2-11-5/h2-3H,1H2,(H2,10,11,12,13)
InChIKeyIBIHKLBQYFTBSF-UHFFFAOYSA-N
XLogP1.05
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-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

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728231
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728239
5-iodo-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736701
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737821
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737829
5-iodo-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786690
5-iodo-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819407
4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
CID 136819412
5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842342
5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955981
4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955984
5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956607

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one (CID 136957011) is 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)F)c1I.
What is the InChIKey of 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IBIHKLBQYFTBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2IN3O/c7-3(8)1-10-5-4(9)6(13)12-2-11-5/h2-3H,1H2,(H2,10,11,12,13).
What are the key properties of 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one?
4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 301.03 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).