2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine

C15H17BrIN3O — CID 66295776

IUPAC2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine
SMILESCOc1ccc(-c2nc(N)c(I)c(C(C)(C)C)n2)cc1Br
InChIInChI=1S/C15H17BrIN3O/c1-15(2,3)12-11(17)13(18)20-14(19-12)8-5-6-10(21-4)9(16)7-8/h5-7H,1-4H3,(H2,18,19,20)
InChIKeyXIAWUGFQSHWYAJ-UHFFFAOYSA-N
MW462.13 g/mol
LogP4.40
Rot. Bonds2

About 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine

2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine (PubChem CID 66295776) has the molecular formula C15H17BrIN3O and a molecular weight of 462.13 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine
PubChem CID66295776
Molecular FormulaC15H17BrIN3O
Molecular Weight462.13 g/mol
Exact Mass460.96
IUPAC Name2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine
SMILESCOc1ccc(-c2nc(N)c(I)c(C(C)(C)C)n2)cc1Br
InChIInChI=1S/C15H17BrIN3O/c1-15(2,3)12-11(17)13(18)20-14(19-12)8-5-6-10(21-4)9(16)7-8/h5-7H,1-4H3,(H2,18,19,20)
InChIKeyXIAWUGFQSHWYAJ-UHFFFAOYSA-N
XLogP4.40
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.13
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine (CID 66295776) is 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine is COc1ccc(-c2nc(N)c(I)c(C(C)(C)C)n2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine?
The InChIKey is XIAWUGFQSHWYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrIN3O/c1-15(2,3)12-11(17)13(18)20-14(19-12)8-5-6-10(21-4)9(16)7-8/h5-7H,1-4H3,(H2,18,19,20).
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine?
2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine has a molecular weight of 462.13 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66295776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).