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

C20H34N2 — CID 144997998

IUPAC2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane
SMILESCC(C)C.CC1(C)C=CC2=NC(C)(C(C)(C)C)C=CN2C=C1
InChIInChI=1S/C16H24N2.C4H10/c1-14(2,3)16(6)10-12-18-11-9-15(4,5)8-7-13(18)17-16;1-4(2)3/h7-12H,1-6H3;4H,1-3H3
InChIKeyMOIDBOVUMSMBHM-UHFFFAOYSA-N
MW302.51 g/mol
LogP5.79
Rot. Bonds

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

2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane (PubChem CID 144997998) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane.

Molecular Properties

Compound Name2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane
PubChem CID144997998
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane
SMILESCC(C)C.CC1(C)C=CC2=NC(C)(C(C)(C)C)C=CN2C=C1
InChIInChI=1S/C16H24N2.C4H10/c1-14(2,3)16(6)10-12-18-11-9-15(4,5)8-7-13(18)17-16;1-4(2)3/h7-12H,1-6H3;4H,1-3H3
InChIKeyMOIDBOVUMSMBHM-UHFFFAOYSA-N
XLogP5.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.79
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
1-[(Z)-3,4-dimethylpent-1-enyl]-5-ethyl-5-methylazepin-2-imine;ethane
CID 144812745
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
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
N,5-dimethyl-1-[(Z)-pent-1-enyl]-5-propan-2-ylazepin-2-imine;ethane
CID 153551583
5-ethyl-N,5-dimethyl-1-[(Z)-4-methylpent-1-enyl]azepin-2-imine
CID 144812823

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane?
The IUPAC name of 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane (CID 144997998) is 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane.
What is the SMILES notation for 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane?
The canonical SMILES for 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane is CC(C)C.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;2-methylpropane?
The InChIKey is MOIDBOVUMSMBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2.C4H10/c1-14(2,3)16(6)10-12-18-11-9-15(4,5)8-7-13(18)17-16;1-4(2)3/h7-12H,1-6H3;4H,1-3H3.
What are the key properties of 2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane?
2-tert-butyl-2,8,8-trimethylpyrimido[1,2-a]azepine;2-methylpropane has a molecular weight of 302.51 g/mol, XLogP of 5.79, 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;2-methylpropane is sourced from PubChem (CID 144997998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).