2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine

C8H13N3 — CID 67356775

IUPAC2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine
SMILESC1=CCNC2CNCNC2=C1
InChIInChI=1S/C8H13N3/c1-2-4-10-8-5-9-6-11-7(8)3-1/h1-3,8-11H,4-6H2
InChIKeyAOOIOLKYRZTRDV-UHFFFAOYSA-N
MW151.21 g/mol
LogP-0.45
Rot. Bonds

About 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine

2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine (PubChem CID 67356775) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine.

Molecular Properties

Compound Name2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine
PubChem CID67356775
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine
SMILESC1=CCNC2CNCNC2=C1
InChIInChI=1S/C8H13N3/c1-2-4-10-8-5-9-6-11-7(8)3-1/h1-3,8-11H,4-6H2
InChIKeyAOOIOLKYRZTRDV-UHFFFAOYSA-N
XLogP-0.45
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine?
The IUPAC name of 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine (CID 67356775) is 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine.
What is the SMILES notation for 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine?
The canonical SMILES for 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine is C1=CCNC2CNCNC2=C1.
What is the InChIKey of 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine?
The InChIKey is AOOIOLKYRZTRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-2-4-10-8-5-9-6-11-7(8)3-1/h1-3,8-11H,4-6H2.
What are the key properties of 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine?
2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine has a molecular weight of 151.21 g/mol, XLogP of -0.45, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6-hexahydro-1H-pyrimido[5,4-b]azepine is sourced from PubChem (CID 67356775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).