2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

C13H11BrIN3O3 — CID 66298162

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(-c2cc(Br)c3c(c2)OCO3)nc(N)c1I
InChIInChI=1S/C13H11BrIN3O3/c1-19-4-8-10(15)12(16)18-13(17-8)6-2-7(14)11-9(3-6)20-5-21-11/h2-3H,4-5H2,1H3,(H2,16,17,18)
InChIKeyAIWBACLVMRBUBR-UHFFFAOYSA-N
MW464.06 g/mol
LogP2.97
Rot. Bonds3

About 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66298162) has the molecular formula C13H11BrIN3O3 and a molecular weight of 464.06 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66298162
Molecular FormulaC13H11BrIN3O3
Molecular Weight464.06 g/mol
Exact Mass462.90
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1nc(-c2cc(Br)c3c(c2)OCO3)nc(N)c1I
InChIInChI=1S/C13H11BrIN3O3/c1-19-4-8-10(15)12(16)18-13(17-8)6-2-7(14)11-9(3-6)20-5-21-11/h2-3H,4-5H2,1H3,(H2,16,17,18)
InChIKeyAIWBACLVMRBUBR-UHFFFAOYSA-N
XLogP2.97
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.06
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (CID 66298162) is 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is COCc1nc(-c2cc(Br)c3c(c2)OCO3)nc(N)c1I.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is AIWBACLVMRBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrIN3O3/c1-19-4-8-10(15)12(16)18-13(17-8)6-2-7(14)11-9(3-6)20-5-21-11/h2-3H,4-5H2,1H3,(H2,16,17,18).
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 464.06 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66298162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).