4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one

C8H12IN3O3 — CID 136713913

IUPAC4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCOC(CNc1nc[nH]c(=O)c1I)OC
InChIInChI=1S/C8H12IN3O3/c1-14-5(15-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyHJVZGTZQIFWQLW-UHFFFAOYSA-N
MW325.11 g/mol
LogP0.41
Rot. Bonds5

About 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one

4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136713913) has the molecular formula C8H12IN3O3 and a molecular weight of 325.11 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136713913
Molecular FormulaC8H12IN3O3
Molecular Weight325.11 g/mol
Exact Mass324.99
IUPAC Name4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one
SMILESCOC(CNc1nc[nH]c(=O)c1I)OC
InChIInChI=1S/C8H12IN3O3/c1-14-5(15-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyHJVZGTZQIFWQLW-UHFFFAOYSA-N
XLogP0.41
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one (CID 136713913) is 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one is COC(CNc1nc[nH]c(=O)c1I)OC.
What is the InChIKey of 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HJVZGTZQIFWQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O3/c1-14-5(15-2)3-10-7-6(9)8(13)12-4-11-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one?
4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 325.11 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136713913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).