2,3,4,10-tetrahydropyrimido[1,2-a]azepine

C9H12N2 — CID 57099276

IUPAC2,3,4,10-tetrahydropyrimido[1,2-a]azepine
SMILESC1=CCC2=NCCCN2C=C1
InChIInChI=1S/C9H12N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-3,7H,4-6,8H2
InChIKeyJPQUHXHIGKTUFM-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.56
Rot. Bonds

About 2,3,4,10-tetrahydropyrimido[1,2-a]azepine

2,3,4,10-tetrahydropyrimido[1,2-a]azepine (PubChem CID 57099276) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,3,4,10-tetrahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name2,3,4,10-tetrahydropyrimido[1,2-a]azepine
PubChem CID57099276
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,3,4,10-tetrahydropyrimido[1,2-a]azepine
SMILESC1=CCC2=NCCCN2C=C1
InChIInChI=1S/C9H12N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-3,7H,4-6,8H2
InChIKeyJPQUHXHIGKTUFM-UHFFFAOYSA-N
XLogP1.56
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,10-tetrahydropyrimido[1,2-a]azepine?
The IUPAC name of 2,3,4,10-tetrahydropyrimido[1,2-a]azepine (CID 57099276) is 2,3,4,10-tetrahydropyrimido[1,2-a]azepine.
What is the SMILES notation for 2,3,4,10-tetrahydropyrimido[1,2-a]azepine?
The canonical SMILES for 2,3,4,10-tetrahydropyrimido[1,2-a]azepine is C1=CCC2=NCCCN2C=C1.
What is the InChIKey of 2,3,4,10-tetrahydropyrimido[1,2-a]azepine?
The InChIKey is JPQUHXHIGKTUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-5-9-10-6-4-8-11(9)7-3-1/h1-3,7H,4-6,8H2.
What are the key properties of 2,3,4,10-tetrahydropyrimido[1,2-a]azepine?
2,3,4,10-tetrahydropyrimido[1,2-a]azepine has a molecular weight of 148.21 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,10-tetrahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 57099276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).