(5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine

C9H12BrN3O — CID 130565497

IUPAC(5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine
SMILESNC(c1ncncc1Br)C1CCOC1
InChIInChI=1S/C9H12BrN3O/c10-7-3-12-5-13-9(7)8(11)6-1-2-14-4-6/h3,5-6,8H,1-2,4,11H2
InChIKeyQNWYKASUQFWZAF-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.28
Rot. Bonds2

About (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine

(5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine (PubChem CID 130565497) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name(5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine
PubChem CID130565497
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name(5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine
SMILESNC(c1ncncc1Br)C1CCOC1
InChIInChI=1S/C9H12BrN3O/c10-7-3-12-5-13-9(7)8(11)6-1-2-14-4-6/h3,5-6,8H,1-2,4,11H2
InChIKeyQNWYKASUQFWZAF-UHFFFAOYSA-N
XLogP1.28
TPSA61.03 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 ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine?
The IUPAC name of (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine (CID 130565497) is (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine.
What is the SMILES notation for (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine?
The canonical SMILES for (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine is NC(c1ncncc1Br)C1CCOC1.
What is the InChIKey of (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine?
The InChIKey is QNWYKASUQFWZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-7-3-12-5-13-9(7)8(11)6-1-2-14-4-6/h3,5-6,8H,1-2,4,11H2.
What are the key properties of (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine?
(5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine has a molecular weight of 258.12 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromopyrimidin-4-yl)-(oxolan-3-yl)methanamine is sourced from PubChem (CID 130565497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).