6,6-dimethylpyrimido[4,5-c]azepine;ethane

C12H17N3 — CID 143253598

IUPAC6,6-dimethylpyrimido[4,5-c]azepine;ethane
SMILESCC.CC1(C)C=NC=c2ncncc2=C1
InChIInChI=1S/C10H11N3.C2H6/c1-10(2)3-8-4-12-7-13-9(8)5-11-6-10;1-2/h3-7H,1-2H3;1-2H3
InChIKeyASGDZNWGEYJRQS-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.13
Rot. Bonds

About 6,6-dimethylpyrimido[4,5-c]azepine;ethane

6,6-dimethylpyrimido[4,5-c]azepine;ethane (PubChem CID 143253598) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 6,6-dimethylpyrimido[4,5-c]azepine;ethane.

Molecular Properties

Compound Name6,6-dimethylpyrimido[4,5-c]azepine;ethane
PubChem CID143253598
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name6,6-dimethylpyrimido[4,5-c]azepine;ethane
SMILESCC.CC1(C)C=NC=c2ncncc2=C1
InChIInChI=1S/C10H11N3.C2H6/c1-10(2)3-8-4-12-7-13-9(8)5-11-6-10;1-2/h3-7H,1-2H3;1-2H3
InChIKeyASGDZNWGEYJRQS-UHFFFAOYSA-N
XLogP1.13
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylpyrimido[4,5-c]azepine;ethane?
The IUPAC name of 6,6-dimethylpyrimido[4,5-c]azepine;ethane (CID 143253598) is 6,6-dimethylpyrimido[4,5-c]azepine;ethane.
What is the SMILES notation for 6,6-dimethylpyrimido[4,5-c]azepine;ethane?
The canonical SMILES for 6,6-dimethylpyrimido[4,5-c]azepine;ethane is CC.CC1(C)C=NC=c2ncncc2=C1.
What is the InChIKey of 6,6-dimethylpyrimido[4,5-c]azepine;ethane?
The InChIKey is ASGDZNWGEYJRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3.C2H6/c1-10(2)3-8-4-12-7-13-9(8)5-11-6-10;1-2/h3-7H,1-2H3;1-2H3.
What are the key properties of 6,6-dimethylpyrimido[4,5-c]azepine;ethane?
6,6-dimethylpyrimido[4,5-c]azepine;ethane has a molecular weight of 203.29 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylpyrimido[4,5-c]azepine;ethane is sourced from PubChem (CID 143253598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).