6H-pyrimido[4,5-d][2]benzazepine

C12H9N3 — CID 70499014

IUPAC6H-pyrimido[4,5-d][2]benzazepine
SMILESC1=c2ccccc2=c2cncnc2=CN1
InChIInChI=1S/C12H9N3/c1-2-4-10-9(3-1)5-13-7-12-11(10)6-14-8-15-12/h1-8,13H
InChIKeyXNGVDBVYGIPVOZ-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.16
Rot. Bonds

About 6H-pyrimido[4,5-d][2]benzazepine

6H-pyrimido[4,5-d][2]benzazepine (PubChem CID 70499014) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 6H-pyrimido[4,5-d][2]benzazepine.

Molecular Properties

Compound Name6H-pyrimido[4,5-d][2]benzazepine
PubChem CID70499014
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name6H-pyrimido[4,5-d][2]benzazepine
SMILESC1=c2ccccc2=c2cncnc2=CN1
InChIInChI=1S/C12H9N3/c1-2-4-10-9(3-1)5-13-7-12-11(10)6-14-8-15-12/h1-8,13H
InChIKeyXNGVDBVYGIPVOZ-UHFFFAOYSA-N
XLogP-0.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6H-pyrimido[4,5-d][2]benzazepine?
The IUPAC name of 6H-pyrimido[4,5-d][2]benzazepine (CID 70499014) is 6H-pyrimido[4,5-d][2]benzazepine.
What is the SMILES notation for 6H-pyrimido[4,5-d][2]benzazepine?
The canonical SMILES for 6H-pyrimido[4,5-d][2]benzazepine is C1=c2ccccc2=c2cncnc2=CN1.
What is the InChIKey of 6H-pyrimido[4,5-d][2]benzazepine?
The InChIKey is XNGVDBVYGIPVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3/c1-2-4-10-9(3-1)5-13-7-12-11(10)6-14-8-15-12/h1-8,13H.
What are the key properties of 6H-pyrimido[4,5-d][2]benzazepine?
6H-pyrimido[4,5-d][2]benzazepine has a molecular weight of 195.22 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-pyrimido[4,5-d][2]benzazepine is sourced from PubChem (CID 70499014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).