8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine

C18H28N2 — CID 144998056

IUPAC8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine
SMILESCC(C)C1(C)C=CN2C=CC(C)(C(C)(C)C)C=CC2=N1
InChIInChI=1S/C18H28N2/c1-14(2)18(7)11-13-20-12-10-17(6,16(3,4)5)9-8-15(20)19-18/h8-14H,1-7H3
InChIKeyNXSPYUNRYVPJOH-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.76
Rot. Bonds1

About 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine

8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine (PubChem CID 144998056) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine.

Molecular Properties

Compound Name8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine
PubChem CID144998056
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine
SMILESCC(C)C1(C)C=CN2C=CC(C)(C(C)(C)C)C=CC2=N1
InChIInChI=1S/C18H28N2/c1-14(2)18(7)11-13-20-12-10-17(6,16(3,4)5)9-8-15(20)19-18/h8-14H,1-7H3
InChIKeyNXSPYUNRYVPJOH-UHFFFAOYSA-N
XLogP4.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-[(Z)-3,4-dimethylpent-1-enyl]-4,4-dimethylpyrimidin-1-yl]methanimine;ethane
CID 144997948
Ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine
CID 144997961
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
Ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-b]diazepine
CID 144998017
[2-[(Z)-3,4-dimethylpent-1-enyl]-4-methyl-4-propan-2-ylpyrimidin-1-yl]methanimine
CID 144998032
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
Ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine
CID 144998077

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine?
The IUPAC name of 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine (CID 144998056) is 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine.
What is the SMILES notation for 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine?
The canonical SMILES for 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine is CC(C)C1(C)C=CN2C=CC(C)(C(C)(C)C)C=CC2=N1.
What is the InChIKey of 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine?
The InChIKey is NXSPYUNRYVPJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-14(2)18(7)11-13-20-12-10-17(6,16(3,4)5)9-8-15(20)19-18/h8-14H,1-7H3.
What are the key properties of 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine?
8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine has a molecular weight of 272.44 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,8-dimethyl-2-propan-2-ylpyrimido[1,2-a]azepine is sourced from PubChem (CID 144998056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).