6-bromo-2-octan-2-yloxypyrimidin-4-amine

C12H20BrN3O — CID 116797551

IUPAC6-bromo-2-octan-2-yloxypyrimidin-4-amine
SMILESCCCCCCC(C)Oc1nc(N)cc(Br)n1
InChIInChI=1S/C12H20BrN3O/c1-3-4-5-6-7-9(2)17-12-15-10(13)8-11(14)16-12/h8-9H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyFUVGKWKGHUAGOO-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.56
Rot. Bonds7

About 6-bromo-2-octan-2-yloxypyrimidin-4-amine

6-bromo-2-octan-2-yloxypyrimidin-4-amine (PubChem CID 116797551) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 6-bromo-2-octan-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-2-octan-2-yloxypyrimidin-4-amine
PubChem CID116797551
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name6-bromo-2-octan-2-yloxypyrimidin-4-amine
SMILESCCCCCCC(C)Oc1nc(N)cc(Br)n1
InChIInChI=1S/C12H20BrN3O/c1-3-4-5-6-7-9(2)17-12-15-10(13)8-11(14)16-12/h8-9H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyFUVGKWKGHUAGOO-UHFFFAOYSA-N
XLogP3.56
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-octan-2-yloxypyrimidin-4-amine?
The IUPAC name of 6-bromo-2-octan-2-yloxypyrimidin-4-amine (CID 116797551) is 6-bromo-2-octan-2-yloxypyrimidin-4-amine.
What is the SMILES notation for 6-bromo-2-octan-2-yloxypyrimidin-4-amine?
The canonical SMILES for 6-bromo-2-octan-2-yloxypyrimidin-4-amine is CCCCCCC(C)Oc1nc(N)cc(Br)n1.
What is the InChIKey of 6-bromo-2-octan-2-yloxypyrimidin-4-amine?
The InChIKey is FUVGKWKGHUAGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-3-4-5-6-7-9(2)17-12-15-10(13)8-11(14)16-12/h8-9H,3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 6-bromo-2-octan-2-yloxypyrimidin-4-amine?
6-bromo-2-octan-2-yloxypyrimidin-4-amine has a molecular weight of 302.22 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-octan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 116797551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).