6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane

C15H14BrN3O — CID 136562421

IUPAC6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESBrc1ccc(-c2nccc(N3C4COCC3C4)n2)cc1
InChIInChI=1S/C15H14BrN3O/c16-11-3-1-10(2-4-11)15-17-6-5-14(18-15)19-12-7-13(19)9-20-8-12/h1-6,12-13H,7-9H2
InChIKeyQCPGLHMXFDKEFK-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.88
Rot. Bonds2

About 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane

6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (PubChem CID 136562421) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
PubChem CID136562421
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESBrc1ccc(-c2nccc(N3C4COCC3C4)n2)cc1
InChIInChI=1S/C15H14BrN3O/c16-11-3-1-10(2-4-11)15-17-6-5-14(18-15)19-12-7-13(19)9-20-8-12/h1-6,12-13H,7-9H2
InChIKeyQCPGLHMXFDKEFK-UHFFFAOYSA-N
XLogP2.88
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (CID 136562421) is 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is Brc1ccc(-c2nccc(N3C4COCC3C4)n2)cc1.
What is the InChIKey of 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
The InChIKey is QCPGLHMXFDKEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-11-3-1-10(2-4-11)15-17-6-5-14(18-15)19-12-7-13(19)9-20-8-12/h1-6,12-13H,7-9H2.
What are the key properties of 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?
6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane has a molecular weight of 332.20 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)pyrimidin-4-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 136562421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).