1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C13H14N4 — CID 63100951

IUPAC1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc2c(c1)CNCCN2c1cnccn1
InChIInChI=1S/C13H14N4/c1-2-4-12-11(3-1)9-15-7-8-17(12)13-10-14-5-6-16-13/h1-6,10,15H,7-9H2
InChIKeyDMTLWOCSDPMVSA-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.72
Rot. Bonds1

About 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63100951) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63100951
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc2c(c1)CNCCN2c1cnccn1
InChIInChI=1S/C13H14N4/c1-2-4-12-11(3-1)9-15-7-8-17(12)13-10-14-5-6-16-13/h1-6,10,15H,7-9H2
InChIKeyDMTLWOCSDPMVSA-UHFFFAOYSA-N
XLogP1.72
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63100951) is 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is c1ccc2c(c1)CNCCN2c1cnccn1.
What is the InChIKey of 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is DMTLWOCSDPMVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-2-4-12-11(3-1)9-15-7-8-17(12)13-10-14-5-6-16-13/h1-6,10,15H,7-9H2.
What are the key properties of 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 226.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazin-2-yl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63100951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).