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

C8H10F2IN3O2 — CID 136737798

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC(F)F)c1I
InChIInChI=1S/C8H10F2IN3O2/c9-5(10)3-14(1-2-15)7-6(11)8(16)13-4-12-7/h4-5,15H,1-3H2,(H,12,13,16)
InChIKeyHPKIVCWQLZGGGO-UHFFFAOYSA-N
MW345.09 g/mol
LogP0.44
Rot. Bonds5

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

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136737798) has the molecular formula C8H10F2IN3O2 and a molecular weight of 345.09 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136737798
Molecular FormulaC8H10F2IN3O2
Molecular Weight345.09 g/mol
Exact Mass344.98
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N(CCO)CC(F)F)c1I
InChIInChI=1S/C8H10F2IN3O2/c9-5(10)3-14(1-2-15)7-6(11)8(16)13-4-12-7/h4-5,15H,1-3H2,(H,12,13,16)
InChIKeyHPKIVCWQLZGGGO-UHFFFAOYSA-N
XLogP0.44
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136737798) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N(CCO)CC(F)F)c1I.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HPKIVCWQLZGGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2IN3O2/c9-5(10)3-14(1-2-15)7-6(11)8(16)13-4-12-7/h4-5,15H,1-3H2,(H,12,13,16).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 345.09 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136737798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).