4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one

C11H10IN3O2 — CID 114252553

IUPAC4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one
SMILESCc1ccc(Oc2nc[nH]c(=O)c2I)cc1N
InChIInChI=1S/C11H10IN3O2/c1-6-2-3-7(4-8(6)13)17-11-9(12)10(16)14-5-15-11/h2-5H,13H2,1H3,(H,14,15,16)
InChIKeyQEWLZRMERCNJDM-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.06
Rot. Bonds2

About 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one

4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114252553) has the molecular formula C11H10IN3O2 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one
PubChem CID114252553
Molecular FormulaC11H10IN3O2
Molecular Weight343.12 g/mol
Exact Mass342.98
IUPAC Name4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one
SMILESCc1ccc(Oc2nc[nH]c(=O)c2I)cc1N
InChIInChI=1S/C11H10IN3O2/c1-6-2-3-7(4-8(6)13)17-11-9(12)10(16)14-5-15-11/h2-5H,13H2,1H3,(H,14,15,16)
InChIKeyQEWLZRMERCNJDM-UHFFFAOYSA-N
XLogP2.06
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one (CID 114252553) is 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one is Cc1ccc(Oc2nc[nH]c(=O)c2I)cc1N.
What is the InChIKey of 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is QEWLZRMERCNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2/c1-6-2-3-7(4-8(6)13)17-11-9(12)10(16)14-5-15-11/h2-5H,13H2,1H3,(H,14,15,16).
What are the key properties of 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one?
4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 343.12 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylphenoxy)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114252553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).