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

C6H5F3IN3O — CID 136955981

IUPAC5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)F)c1I
InChIInChI=1S/C6H5F3IN3O/c7-6(8,9)1-11-4-3(10)5(14)13-2-12-4/h2H,1H2,(H2,11,12,13,14)
InChIKeyNWVJNOAHUFILNE-UHFFFAOYSA-N
MW319.02 g/mol
LogP1.35
Rot. Bonds2

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

5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (PubChem CID 136955981) has the molecular formula C6H5F3IN3O and a molecular weight of 319.02 g/mol. Its IUPAC name is 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
PubChem CID136955981
Molecular FormulaC6H5F3IN3O
Molecular Weight319.02 g/mol
Exact Mass318.94
IUPAC Name5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)F)c1I
InChIInChI=1S/C6H5F3IN3O/c7-6(8,9)1-11-4-3(10)5(14)13-2-12-4/h2H,1H2,(H2,11,12,13,14)
InChIKeyNWVJNOAHUFILNE-UHFFFAOYSA-N
XLogP1.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.02
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
6-(Difluoromethyl)-5-iodopyrimidin-4(3H)-one
CID 136743755
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
5-iodo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842342
5-bromo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955983
4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955984
5-iodo-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
CID 136956607
4-(2,2-difluoroethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957011

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (CID 136955981) is 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)(F)F)c1I.
What is the InChIKey of 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The InChIKey is NWVJNOAHUFILNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3IN3O/c7-6(8,9)1-11-4-3(10)5(14)13-2-12-4/h2H,1H2,(H2,11,12,13,14).
What are the key properties of 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one has a molecular weight of 319.02 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).