6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine

C13H20IN3O — CID 66306241

IUPAC6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(C2CCCOC2)nc(N)c1I
InChIInChI=1S/C13H20IN3O/c1-13(2,3)10-9(14)11(15)17-12(16-10)8-5-4-6-18-7-8/h8H,4-7H2,1-3H3,(H2,15,16,17)
InChIKeyXHGCGYLWYMVCQQ-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.85
Rot. Bonds1

About 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine

6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine (PubChem CID 66306241) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine
PubChem CID66306241
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(C2CCCOC2)nc(N)c1I
InChIInChI=1S/C13H20IN3O/c1-13(2,3)10-9(14)11(15)17-12(16-10)8-5-4-6-18-7-8/h8H,4-7H2,1-3H3,(H2,15,16,17)
InChIKeyXHGCGYLWYMVCQQ-UHFFFAOYSA-N
XLogP2.85
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.85
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 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine (CID 66306241) is 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine is CC(C)(C)c1nc(C2CCCOC2)nc(N)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine?
The InChIKey is XHGCGYLWYMVCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O/c1-13(2,3)10-9(14)11(15)17-12(16-10)8-5-4-6-18-7-8/h8H,4-7H2,1-3H3,(H2,15,16,17).
What are the key properties of 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine?
6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine has a molecular weight of 361.23 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-iodo-2-(oxan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 66306241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).