methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate

C13H11IN2O3 — CID 66284803

IUPACmethyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(Oc2ccc(I)cc2)n1
InChIInChI=1S/C13H11IN2O3/c1-8-7-11(16-12(15-8)13(17)18-2)19-10-5-3-9(14)4-6-10/h3-7H,1-2H3
InChIKeyORUJAOAPUYPWOG-UHFFFAOYSA-N
MW370.15 g/mol
LogP2.97
Rot. Bonds3

About methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate

methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate (PubChem CID 66284803) has the molecular formula C13H11IN2O3 and a molecular weight of 370.15 g/mol. Its IUPAC name is methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate
PubChem CID66284803
Molecular FormulaC13H11IN2O3
Molecular Weight370.15 g/mol
Exact Mass369.98
IUPAC Namemethyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(Oc2ccc(I)cc2)n1
InChIInChI=1S/C13H11IN2O3/c1-8-7-11(16-12(15-8)13(17)18-2)19-10-5-3-9(14)4-6-10/h3-7H,1-2H3
InChIKeyORUJAOAPUYPWOG-UHFFFAOYSA-N
XLogP2.97
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate (CID 66284803) is methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(Oc2ccc(I)cc2)n1.
What is the InChIKey of methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate?
The InChIKey is ORUJAOAPUYPWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3/c1-8-7-11(16-12(15-8)13(17)18-2)19-10-5-3-9(14)4-6-10/h3-7H,1-2H3.
What are the key properties of methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate?
methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate has a molecular weight of 370.15 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-iodophenoxy)-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66284803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).