4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one

C8H8F2IN3O — CID 164651912

IUPAC4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CC(F)(F)C2)c1I
InChIInChI=1S/C8H8F2IN3O/c9-8(10)1-4(2-8)14-6-5(11)7(15)13-3-12-6/h3-4H,1-2H2,(H2,12,13,14,15)
InChIKeyDFGYGGYTHJJYIA-UHFFFAOYSA-N
MW327.07 g/mol
LogP1.58
Rot. Bonds2

About 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 164651912) has the molecular formula C8H8F2IN3O and a molecular weight of 327.07 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID164651912
Molecular FormulaC8H8F2IN3O
Molecular Weight327.07 g/mol
Exact Mass326.97
IUPAC Name4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CC(F)(F)C2)c1I
InChIInChI=1S/C8H8F2IN3O/c9-8(10)1-4(2-8)14-6-5(11)7(15)13-3-12-6/h3-4H,1-2H2,(H2,12,13,14,15)
InChIKeyDFGYGGYTHJJYIA-UHFFFAOYSA-N
XLogP1.58
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.07
LogP ≤ 51.58
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

2-chloro-4-(cyclobutylamino)-5-fluoro-1H-pyrimidin-6-one
CID 136380260
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-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
CID 136955981
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
5-iodo-4-(4,4,4-trifluorobutylamino)-1H-pyrimidin-6-one
CID 136957048
5-iodo-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136957055
5-iodo-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957957
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971133
5-iodo-4-[propyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971136
5-iodo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971139

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 164651912) is 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CC(F)(F)C2)c1I.
What is the InChIKey of 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DFGYGGYTHJJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2IN3O/c9-8(10)1-4(2-8)14-6-5(11)7(15)13-3-12-6/h3-4H,1-2H2,(H2,12,13,14,15).
What are the key properties of 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 327.07 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 164651912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).