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

C7H9F2IN4O — CID 136979150

IUPAC4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESNCC(F)(F)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9F2IN4O/c8-7(9,1-11)2-12-5-4(10)6(15)14-3-13-5/h3H,1-2,11H2,(H2,12,13,14,15)
InChIKeyZPDZCMYRYLJQGC-UHFFFAOYSA-N
MW330.08 g/mol
LogP0.38
Rot. Bonds4

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

4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979150) has the molecular formula C7H9F2IN4O and a molecular weight of 330.08 g/mol. Its IUPAC name is 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136979150
Molecular FormulaC7H9F2IN4O
Molecular Weight330.08 g/mol
Exact Mass329.98
IUPAC Name4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESNCC(F)(F)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9F2IN4O/c8-7(9,1-11)2-12-5-4(10)6(15)14-3-13-5/h3H,1-2,11H2,(H2,12,13,14,15)
InChIKeyZPDZCMYRYLJQGC-UHFFFAOYSA-N
XLogP0.38
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
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(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136957545
4-[ethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957579
5-iodo-4-[methyl(3,3,3-trifluoropropyl)amino]-1H-pyrimidin-6-one
CID 136957957

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136979150) is 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one is NCC(F)(F)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZPDZCMYRYLJQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2IN4O/c8-7(9,1-11)2-12-5-4(10)6(15)14-3-13-5/h3H,1-2,11H2,(H2,12,13,14,15).
What are the key properties of 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 330.08 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-difluoropropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).