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

C7H8F2IN3O2 — CID 136790785

IUPAC4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)F)c1I
InChIInChI=1S/C7H8F2IN3O2/c8-5(9)3(14)1-11-6-4(10)7(15)13-2-12-6/h2-3,5,14H,1H2,(H2,11,12,13,15)
InChIKeyMGJSLKRUBHEHKW-UHFFFAOYSA-N
MW331.06 g/mol
LogP0.41
Rot. Bonds4

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

4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136790785) has the molecular formula C7H8F2IN3O2 and a molecular weight of 331.06 g/mol. Its IUPAC name is 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136790785
Molecular FormulaC7H8F2IN3O2
Molecular Weight331.06 g/mol
Exact Mass330.96
IUPAC Name4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(O)C(F)F)c1I
InChIInChI=1S/C7H8F2IN3O2/c8-5(9)3(14)1-11-6-4(10)7(15)13-2-12-6/h2-3,5,14H,1H2,(H2,11,12,13,15)
InChIKeyMGJSLKRUBHEHKW-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
4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790769
5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790770
5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790772
5-iodo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790774
5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790778
4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790780
5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790781
5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790784
5-amino-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790789
4-[(2,2-difluoro-3-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136849688

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136790785) is 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(O)C(F)F)c1I.
What is the InChIKey of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is MGJSLKRUBHEHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2IN3O2/c8-5(9)3(14)1-11-6-4(10)7(15)13-2-12-6/h2-3,5,14H,1H2,(H2,11,12,13,15).
What are the key properties of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(3,3-difluoro-2-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-[(3,3-difluoro-2-hydroxypropyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136790785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).