1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine

C12H25N3 — CID 67330791

IUPAC1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine
SMILESC1=CN2CCCNC2CCC1.CN(C)C
InChIInChI=1S/C9H16N2.C3H9N/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-4(2)3/h3,7,9-10H,1-2,4-6,8H2;1-3H3
InChIKeyIMXDHQBCPWGSBB-UHFFFAOYSA-N
MW211.35 g/mol
LogP1.48
Rot. Bonds

About 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine

1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine (PubChem CID 67330791) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine.

Molecular Properties

Compound Name1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine
PubChem CID67330791
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine
SMILESC1=CN2CCCNC2CCC1.CN(C)C
InChIInChI=1S/C9H16N2.C3H9N/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-4(2)3/h3,7,9-10H,1-2,4-6,8H2;1-3H3
InChIKeyIMXDHQBCPWGSBB-UHFFFAOYSA-N
XLogP1.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine?
The IUPAC name of 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine (CID 67330791) is 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine.
What is the SMILES notation for 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine?
The canonical SMILES for 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine is C1=CN2CCCNC2CCC1.CN(C)C.
What is the InChIKey of 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine?
The InChIKey is IMXDHQBCPWGSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C3H9N/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-4(2)3/h3,7,9-10H,1-2,4-6,8H2;1-3H3.
What are the key properties of 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine?
1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine has a molecular weight of 211.35 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,8,9,10,10a-octahydropyrimido[1,2-a]azepine;N,N-dimethylmethanamine is sourced from PubChem (CID 67330791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).