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

C7H8F2IN3O2 — CID 136849688

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)CO)c1I
InChIInChI=1S/C7H8F2IN3O2/c8-7(9,2-14)1-11-5-4(10)6(15)13-3-12-5/h3,14H,1-2H2,(H2,11,12,13,15)
InChIKeyIVJDWYPOUKAXAT-UHFFFAOYSA-N
MW331.06 g/mol
LogP0.41
Rot. Bonds4

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

4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136849688) has the molecular formula C7H8F2IN3O2 and a molecular weight of 331.06 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136849688
Molecular FormulaC7H8F2IN3O2
Molecular Weight331.06 g/mol
Exact Mass330.96
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(F)(F)CO)c1I
InChIInChI=1S/C7H8F2IN3O2/c8-7(9,2-14)1-11-5-4(10)6(15)13-3-12-5/h3,14H,1-2H2,(H2,11,12,13,15)
InChIKeyIVJDWYPOUKAXAT-UHFFFAOYSA-N
XLogP0.41
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.06
LogP ≤ 50.41
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-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737798
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737805
5-iodo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790774
4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136790785
5-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849682
5-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849683
4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849687
5-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849689
4-(3-hydroxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956027
4-[(3-hydroxy-2-methylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956791
4-(3-hydroxybutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956808
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957007

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136849688) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(F)(F)CO)c1I.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IVJDWYPOUKAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2IN3O2/c8-7(9,2-14)1-11-5-4(10)6(15)13-3-12-5/h3,14H,1-2H2,(H2,11,12,13,15).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 331.06 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136849688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).