2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine

C16H24N2 — CID 144997999

IUPAC2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine
SMILESCC1(C)C=CC2=NC(C)(C(C)(C)C)C=CN2C=C1
InChIInChI=1S/C16H24N2/c1-14(2,3)16(6)10-12-18-11-9-15(4,5)8-7-13(18)17-16/h7-12H,1-6H3
InChIKeyMRXWKHAWMAMJKQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.13
Rot. Bonds

About 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine

2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine (PubChem CID 144997999) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine.

Molecular Properties

Compound Name2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine
PubChem CID144997999
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine
SMILESCC1(C)C=CC2=NC(C)(C(C)(C)C)C=CN2C=C1
InChIInChI=1S/C16H24N2/c1-14(2,3)16(6)10-12-18-11-9-15(4,5)8-7-13(18)17-16/h7-12H,1-6H3
InChIKeyMRXWKHAWMAMJKQ-UHFFFAOYSA-N
XLogP4.13
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1,5,5-trimethylazepin-2-imine
CID 123171134
8,8-Dimethylpyrimido[1,2-a]azepine
CID 143862134
2,8-Dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-b]diazepine;ethane
CID 144812680
2,8-Dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-b]diazepine
CID 144812681
ethane;5-ethyl-N,5-dimethyl-1-[(Z)-4-methylpent-1-enyl]azepin-2-imine
CID 144812822
2,8-Dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane
CID 144997975
2-Tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane
CID 144997998
8-Tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine;ethane
CID 144998055
[4-methyl-4-propan-2-yl-2-[(Z)-3,4,4-trimethylpent-1-enyl]pyrimidin-1-yl]methanimine
CID 144998076
8-Ethyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine
CID 146497600
N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine
CID 146497997
1-[(Z)-but-1-enyl]-N,5-dimethyl-5-propan-2-ylazepin-2-imine;ethane
CID 153551572

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine?
The IUPAC name of 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine (CID 144997999) is 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine.
What is the SMILES notation for 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine?
The canonical SMILES for 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine is CC1(C)C=CC2=NC(C)(C(C)(C)C)C=CN2C=C1.
What is the InChIKey of 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine?
The InChIKey is MRXWKHAWMAMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-14(2,3)16(6)10-12-18-11-9-15(4,5)8-7-13(18)17-16/h7-12H,1-6H3.
What are the key properties of 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine?
2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine has a molecular weight of 244.38 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine is sourced from PubChem (CID 144997999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).