5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine

C13H20BrN3O — CID 103987845

IUPAC5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(CC2CCOC2)nc(N)c1Br
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)11-10(14)12(15)17-9(16-11)6-8-4-5-18-7-8/h8H,4-7H2,1-3H3,(H2,15,16,17)
InChIKeyGMUDHXZIIINMOE-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.70
Rot. Bonds2

About 5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine

5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine (PubChem CID 103987845) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine
PubChem CID103987845
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine
SMILESCC(C)(C)c1nc(CC2CCOC2)nc(N)c1Br
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)11-10(14)12(15)17-9(16-11)6-8-4-5-18-7-8/h8H,4-7H2,1-3H3,(H2,15,16,17)
InChIKeyGMUDHXZIIINMOE-UHFFFAOYSA-N
XLogP2.70
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.70
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-(oxolan-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine (CID 103987845) is 5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine is CC(C)(C)c1nc(CC2CCOC2)nc(N)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is GMUDHXZIIINMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-13(2,3)11-10(14)12(15)17-9(16-11)6-8-4-5-18-7-8/h8H,4-7H2,1-3H3,(H2,15,16,17).
What are the key properties of 5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine?
5-bromo-6-tert-butyl-2-(oxolan-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 314.23 g/mol, XLogP of 2.70, 2 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-(oxolan-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 103987845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).