5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine

C12H14BrN3O — CID 66307204

IUPAC5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(-c2ccoc2)nc(N)c1Br
InChIInChI=1S/C12H14BrN3O/c1-12(2,3)9-8(13)10(14)16-11(15-9)7-4-5-17-6-7/h4-6H,1-3H3,(H2,14,15,16)
InChIKeyRVKQLQOOEKSSSA-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.38
Rot. Bonds1

About 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine

5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine (PubChem CID 66307204) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine
PubChem CID66307204
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(-c2ccoc2)nc(N)c1Br
InChIInChI=1S/C12H14BrN3O/c1-12(2,3)9-8(13)10(14)16-11(15-9)7-4-5-17-6-7/h4-6H,1-3H3,(H2,14,15,16)
InChIKeyRVKQLQOOEKSSSA-UHFFFAOYSA-N
XLogP3.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine (CID 66307204) is 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine is CC(C)(C)c1nc(-c2ccoc2)nc(N)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine?
The InChIKey is RVKQLQOOEKSSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-12(2,3)9-8(13)10(14)16-11(15-9)7-4-5-17-6-7/h4-6H,1-3H3,(H2,14,15,16).
What are the key properties of 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine has a molecular weight of 296.17 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(furan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 66307204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).