2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine

C8H11N3 — CID 67370133

IUPAC2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine
SMILESC1=CC2=C(CC=N1)CNCN2
InChIInChI=1S/C8H11N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h2-4,10-11H,1,5-6H2
InChIKeyPQHHKHARMOPZIL-UHFFFAOYSA-N
MW149.20 g/mol
LogP0.38
Rot. Bonds

About 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine

2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine (PubChem CID 67370133) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine
PubChem CID67370133
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine
SMILESC1=CC2=C(CC=N1)CNCN2
InChIInChI=1S/C8H11N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h2-4,10-11H,1,5-6H2
InChIKeyPQHHKHARMOPZIL-UHFFFAOYSA-N
XLogP0.38
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine?
The IUPAC name of 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine (CID 67370133) is 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine is C1=CC2=C(CC=N1)CNCN2.
What is the InChIKey of 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine?
The InChIKey is PQHHKHARMOPZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-3-9-4-2-8-7(1)5-10-6-11-8/h2-4,10-11H,1,5-6H2.
What are the key properties of 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine?
2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine has a molecular weight of 149.20 g/mol, XLogP of 0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 67370133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).