3-deuterio-2H-quinazoline

C8H8N2 — CID 175982899

IUPAC3-deuterio-2H-quinazoline
SMILES[2H]N1C=c2ccccc2=NC1
InChIInChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-5,9H,6H2/i/hD
InChIKeyGZLYSDJGEXGQDO-DYCDLGHISA-N
MW133.17 g/mol
LogP-0.40
Rot. Bonds

About 3-deuterio-2H-quinazoline

3-deuterio-2H-quinazoline (PubChem CID 175982899) has the molecular formula C8H8N2 and a molecular weight of 133.17 g/mol. Its IUPAC name is 3-deuterio-2H-quinazoline.

Molecular Properties

Compound Name3-deuterio-2H-quinazoline
PubChem CID175982899
Molecular FormulaC8H8N2
Molecular Weight133.17 g/mol
Exact Mass133.08
IUPAC Name3-deuterio-2H-quinazoline
SMILES[2H]N1C=c2ccccc2=NC1
InChIInChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-5,9H,6H2/i/hD
InChIKeyGZLYSDJGEXGQDO-DYCDLGHISA-N
XLogP-0.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2H-quinazoline?
The IUPAC name of 3-deuterio-2H-quinazoline (CID 175982899) is 3-deuterio-2H-quinazoline.
What is the SMILES notation for 3-deuterio-2H-quinazoline?
The canonical SMILES for 3-deuterio-2H-quinazoline is [2H]N1C=c2ccccc2=NC1.
What is the InChIKey of 3-deuterio-2H-quinazoline?
The InChIKey is GZLYSDJGEXGQDO-DYCDLGHISA-N. The full InChI is InChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-5,9H,6H2/i/hD.
What are the key properties of 3-deuterio-2H-quinazoline?
3-deuterio-2H-quinazoline has a molecular weight of 133.17 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2H-quinazoline is sourced from PubChem (CID 175982899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).