4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

C12H10F2IN3O — CID 136956551

IUPAC4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCc2cc(F)cc(F)c2)c1I
InChIInChI=1S/C12H10F2IN3O/c13-8-3-7(4-9(14)5-8)1-2-16-11-10(15)12(19)18-6-17-11/h3-6H,1-2H2,(H2,16,17,18,19)
InChIKeyRICUQHFQUFJHOT-UHFFFAOYSA-N
MW377.13 g/mol
LogP2.31
Rot. Bonds4

About 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956551) has the molecular formula C12H10F2IN3O and a molecular weight of 377.13 g/mol. Its IUPAC name is 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956551
Molecular FormulaC12H10F2IN3O
Molecular Weight377.13 g/mol
Exact Mass376.98
IUPAC Name4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCc2cc(F)cc(F)c2)c1I
InChIInChI=1S/C12H10F2IN3O/c13-8-3-7(4-9(14)5-8)1-2-16-11-10(15)12(19)18-6-17-11/h3-6H,1-2H2,(H2,16,17,18,19)
InChIKeyRICUQHFQUFJHOT-UHFFFAOYSA-N
XLogP2.31
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.13
LogP ≤ 52.31
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-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136989314
3-[2-(3,5-difluorophenyl)ethylamino]-1H-pyrazin-2-one
CID 115657362
5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136956954
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
5-iodo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879289
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136973680
4-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815
4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136977960
5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one
CID 136977489
4-(3-fluoroanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970589

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136956551) is 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCc2cc(F)cc(F)c2)c1I.
What is the InChIKey of 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RICUQHFQUFJHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2IN3O/c13-8-3-7(4-9(14)5-8)1-2-16-11-10(15)12(19)18-6-17-11/h3-6H,1-2H2,(H2,16,17,18,19).
What are the key properties of 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 377.13 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).