5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one

C13H13IN2O2 — CID 114675961

IUPAC5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one
SMILESCC(C)c1cccc(Oc2nc[nH]c(=O)c2I)c1
InChIInChI=1S/C13H13IN2O2/c1-8(2)9-4-3-5-10(6-9)18-13-11(14)12(17)15-7-16-13/h3-8H,1-2H3,(H,15,16,17)
InChIKeyIEDJZMIVQUVAEX-UHFFFAOYSA-N
MW356.16 g/mol
LogP3.29
Rot. Bonds3

About 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one

5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one (PubChem CID 114675961) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one
PubChem CID114675961
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC Name5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one
SMILESCC(C)c1cccc(Oc2nc[nH]c(=O)c2I)c1
InChIInChI=1S/C13H13IN2O2/c1-8(2)9-4-3-5-10(6-9)18-13-11(14)12(17)15-7-16-13/h3-8H,1-2H3,(H,15,16,17)
InChIKeyIEDJZMIVQUVAEX-UHFFFAOYSA-N
XLogP3.29
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-naphthalen-2-yloxy-1H-pyrimidin-6-one
CID 114676042
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585606
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzamide
CID 114676141
4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one
CID 114252553
1,3-bis(3-propan-2-ylphenoxy)benzene
CID 90260311
4-[(5-chloro-3-pyridinyl)oxy]-5-iodo-1H-pyrimidin-6-one
CID 114676453
5-methoxy-4-(4-propan-2-ylphenoxy)-1H-pyrimidin-6-one
CID 103240978
5-amino-4-(3-aminophenoxy)-1H-pyrimidin-6-one
CID 114578580
2-chloro-5-(3-propan-2-ylphenoxy)pyridine
CID 82225199
4-(3-bromo-5-fluorophenoxy)-5-iodo-1H-pyrimidin-6-one
CID 114574406
5-iodo-4-(2-methoxy-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676066
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]-5-methoxybenzamide
CID 103568127

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one (CID 114675961) is 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one is CC(C)c1cccc(Oc2nc[nH]c(=O)c2I)c1.
What is the InChIKey of 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one?
The InChIKey is IEDJZMIVQUVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c1-8(2)9-4-3-5-10(6-9)18-13-11(14)12(17)15-7-16-13/h3-8H,1-2H3,(H,15,16,17).
What are the key properties of 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one?
5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one has a molecular weight of 356.16 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-propan-2-ylphenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114675961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).