2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine

C12H16IN5 — CID 83094218

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine
SMILESCn1cc(-c2ncc(I)c(N)n2)c(C(C)(C)C)n1
InChIInChI=1S/C12H16IN5/c1-12(2,3)9-7(6-18(4)17-9)11-15-5-8(13)10(14)16-11/h5-6H,1-4H3,(H2,14,15,16)
InChIKeyKBZSJMXKDZNLML-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.36
Rot. Bonds1

About 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine

2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine (PubChem CID 83094218) has the molecular formula C12H16IN5 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine
PubChem CID83094218
Molecular FormulaC12H16IN5
Molecular Weight357.20 g/mol
Exact Mass357.05
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine
SMILESCn1cc(-c2ncc(I)c(N)n2)c(C(C)(C)C)n1
InChIInChI=1S/C12H16IN5/c1-12(2,3)9-7(6-18(4)17-9)11-15-5-8(13)10(14)16-11/h5-6H,1-4H3,(H2,14,15,16)
InChIKeyKBZSJMXKDZNLML-UHFFFAOYSA-N
XLogP2.36
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.36
H-Bond Donors ≤ 51
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 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine (CID 83094218) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine is Cn1cc(-c2ncc(I)c(N)n2)c(C(C)(C)C)n1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine?
The InChIKey is KBZSJMXKDZNLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN5/c1-12(2,3)9-7(6-18(4)17-9)11-15-5-8(13)10(14)16-11/h5-6H,1-4H3,(H2,14,15,16).
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine has a molecular weight of 357.20 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-iodopyrimidin-4-amine is sourced from PubChem (CID 83094218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).