2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine

C15H17BrIN3 — CID 66298821

IUPAC2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2cccc(Br)c2)nc(C(C)(C)C)c1I
InChIInChI=1S/C15H17BrIN3/c1-15(2,3)12-11(17)14(18-4)20-13(19-12)9-6-5-7-10(16)8-9/h5-8H,1-4H3,(H,18,19,20)
InChIKeyRJEXJRAJFYHGLG-UHFFFAOYSA-N
MW446.13 g/mol
LogP4.85
Rot. Bonds2

About 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine

2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine (PubChem CID 66298821) has the molecular formula C15H17BrIN3 and a molecular weight of 446.13 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine
PubChem CID66298821
Molecular FormulaC15H17BrIN3
Molecular Weight446.13 g/mol
Exact Mass444.97
IUPAC Name2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine
SMILESCNc1nc(-c2cccc(Br)c2)nc(C(C)(C)C)c1I
InChIInChI=1S/C15H17BrIN3/c1-15(2,3)12-11(17)14(18-4)20-13(19-12)9-6-5-7-10(16)8-9/h5-8H,1-4H3,(H,18,19,20)
InChIKeyRJEXJRAJFYHGLG-UHFFFAOYSA-N
XLogP4.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine (CID 66298821) is 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine is CNc1nc(-c2cccc(Br)c2)nc(C(C)(C)C)c1I.
What is the InChIKey of 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine?
The InChIKey is RJEXJRAJFYHGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrIN3/c1-15(2,3)12-11(17)14(18-4)20-13(19-12)9-6-5-7-10(16)8-9/h5-8H,1-4H3,(H,18,19,20).
What are the key properties of 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine?
2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine has a molecular weight of 446.13 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-tert-butyl-5-iodo-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66298821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).