8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine

C15H25N3 — CID 163797184

IUPAC8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine
SMILESCCCCN1CC=C(CC)C2=C(C)NCN=C2C1
InChIInChI=1S/C15H25N3/c1-4-6-8-18-9-7-13(5-2)15-12(3)16-11-17-14(15)10-18/h7,16H,4-6,8-11H2,1-3H3
InChIKeyOPQBSICGLILFHV-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.71
Rot. Bonds4

About 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine

8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine (PubChem CID 163797184) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine.

Molecular Properties

Compound Name8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine
PubChem CID163797184
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine
SMILESCCCCN1CC=C(CC)C2=C(C)NCN=C2C1
InChIInChI=1S/C15H25N3/c1-4-6-8-18-9-7-13(5-2)15-12(3)16-11-17-14(15)10-18/h7,16H,4-6,8-11H2,1-3H3
InChIKeyOPQBSICGLILFHV-UHFFFAOYSA-N
XLogP2.71
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine?
The IUPAC name of 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine (CID 163797184) is 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine.
What is the SMILES notation for 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine?
The canonical SMILES for 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine is CCCCN1CC=C(CC)C2=C(C)NCN=C2C1.
What is the InChIKey of 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine?
The InChIKey is OPQBSICGLILFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-4-6-8-18-9-7-13(5-2)15-12(3)16-11-17-14(15)10-18/h7,16H,4-6,8-11H2,1-3H3.
What are the key properties of 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine?
8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine has a molecular weight of 247.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-5-ethyl-4-methyl-2,3,7,9-tetrahydropyrimido[4,5-c]azepine is sourced from PubChem (CID 163797184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).