2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane

C21H38N2 — CID 144997975

IUPAC2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane
SMILESCC.CC.CC(C)C1(C)C=CC2=NC(C)(C(C)C)C=CN2C=C1
InChIInChI=1S/C17H26N2.2C2H6/c1-13(2)16(5)8-7-15-18-17(6,14(3)4)10-12-19(15)11-9-16;2*1-2/h7-14H,1-6H3;2*1-2H3
InChIKeyVUHOTHSQTSHYQA-UHFFFAOYSA-N
MW318.55 g/mol
LogP6.43
Rot. Bonds2

About 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane

2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane (PubChem CID 144997975) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane.

Molecular Properties

Compound Name2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane
PubChem CID144997975
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane
SMILESCC.CC.CC(C)C1(C)C=CC2=NC(C)(C(C)C)C=CN2C=C1
InChIInChI=1S/C17H26N2.2C2H6/c1-13(2)16(5)8-7-15-18-17(6,14(3)4)10-12-19(15)11-9-16;2*1-2/h7-14H,1-6H3;2*1-2H3
InChIKeyVUHOTHSQTSHYQA-UHFFFAOYSA-N
XLogP6.43
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 56.43
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-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
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 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane?
The IUPAC name of 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane (CID 144997975) is 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane.
What is the SMILES notation for 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane?
The canonical SMILES for 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane is CC.CC.CC(C)C1(C)C=CC2=NC(C)(C(C)C)C=CN2C=C1.
What is the InChIKey of 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane?
The InChIKey is VUHOTHSQTSHYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2.2C2H6/c1-13(2)16(5)8-7-15-18-17(6,14(3)4)10-12-19(15)11-9-16;2*1-2/h7-14H,1-6H3;2*1-2H3.
What are the key properties of 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane?
2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane has a molecular weight of 318.55 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-2,8-di(propan-2-yl)pyrimido[1,2-a]azepine;ethane is sourced from PubChem (CID 144997975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).