tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

C13H20N4O2 — CID 162458035

IUPACtert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c(N)ncnc2C1
InChIInChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-6-4-5-9-10(7-17)15-8-16-11(9)14/h8H,4-7H2,1-3H3,(H2,14,15,16)
InChIKeyQDFQHXYKZIOCGK-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.74
Rot. Bonds

About tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (PubChem CID 162458035) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
PubChem CID162458035
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Nametert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c(N)ncnc2C1
InChIInChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-6-4-5-9-10(7-17)15-8-16-11(9)14/h8H,4-7H2,1-3H3,(H2,14,15,16)
InChIKeyQDFQHXYKZIOCGK-UHFFFAOYSA-N
XLogP1.74
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The IUPAC name of tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (CID 162458035) is tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The canonical SMILES for tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is CC(C)(C)OC(=O)N1CCCc2c(N)ncnc2C1.
What is the InChIKey of tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The InChIKey is QDFQHXYKZIOCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-6-4-5-9-10(7-17)15-8-16-11(9)14/h8H,4-7H2,1-3H3,(H2,14,15,16).
What are the key properties of tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate has a molecular weight of 264.33 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is sourced from PubChem (CID 162458035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).