5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine

C9H12BrN3O — CID 66302859

IUPAC5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine
SMILESCNc1nc(C2CCOC2)ncc1Br
InChIInChI=1S/C9H12BrN3O/c1-11-9-7(10)4-12-8(13-9)6-2-3-14-5-6/h4,6H,2-3,5H2,1H3,(H,11,12,13)
InChIKeySHVGVSFNKJHXBB-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.78
Rot. Bonds2

About 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine

5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine (PubChem CID 66302859) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine
PubChem CID66302859
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine
SMILESCNc1nc(C2CCOC2)ncc1Br
InChIInChI=1S/C9H12BrN3O/c1-11-9-7(10)4-12-8(13-9)6-2-3-14-5-6/h4,6H,2-3,5H2,1H3,(H,11,12,13)
InChIKeySHVGVSFNKJHXBB-UHFFFAOYSA-N
XLogP1.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine (CID 66302859) is 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine is CNc1nc(C2CCOC2)ncc1Br.
What is the InChIKey of 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine?
The InChIKey is SHVGVSFNKJHXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-11-9-7(10)4-12-8(13-9)6-2-3-14-5-6/h4,6H,2-3,5H2,1H3,(H,11,12,13).
What are the key properties of 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine?
5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine has a molecular weight of 258.12 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 66302859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).