1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine

C12H20N2 — CID 89075746

IUPAC1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine
SMILESCC1=CN2C(C)=NCCC2CC(C)C1
InChIInChI=1S/C12H20N2/c1-9-6-10(2)8-14-11(3)13-5-4-12(14)7-9/h8-9,12H,4-7H2,1-3H3
InChIKeyBXDVCESBDQHGLP-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.81
Rot. Bonds

About 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine

1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine (PubChem CID 89075746) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine.

Molecular Properties

Compound Name1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine
PubChem CID89075746
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine
SMILESCC1=CN2C(C)=NCCC2CC(C)C1
InChIInChI=1S/C12H20N2/c1-9-6-10(2)8-14-11(3)13-5-4-12(14)7-9/h8-9,12H,4-7H2,1-3H3
InChIKeyBXDVCESBDQHGLP-UHFFFAOYSA-N
XLogP2.81
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine?
The IUPAC name of 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine (CID 89075746) is 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine.
What is the SMILES notation for 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine?
The canonical SMILES for 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine is CC1=CN2C(C)=NCCC2CC(C)C1.
What is the InChIKey of 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine?
The InChIKey is BXDVCESBDQHGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-9-6-10(2)8-14-11(3)13-5-4-12(14)7-9/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine?
1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine has a molecular weight of 192.31 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8-trimethyl-3,4,4a,5,6,7-hexahydropyrimido[1,6-a]azepine is sourced from PubChem (CID 89075746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).