ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine

C16H27N3 — CID 144998077

IUPACethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine
SMILESCC.CC(C)C1(C)C=CN2C=CC(C)(C)N=CC2=N1
InChIInChI=1S/C14H21N3.C2H6/c1-11(2)14(5)7-9-17-8-6-13(3,4)15-10-12(17)16-14;1-2/h6-11H,1-5H3;1-2H3
InChIKeyLOQSDDZNTURITG-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.03
Rot. Bonds1

About ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine

ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine (PubChem CID 144998077) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Nameethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine
PubChem CID144998077
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Nameethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine
SMILESCC.CC(C)C1(C)C=CN2C=CC(C)(C)N=CC2=N1
InChIInChI=1S/C14H21N3.C2H6/c1-11(2)14(5)7-9-17-8-6-13(3,4)15-10-12(17)16-14;1-2/h6-11H,1-5H3;1-2H3
InChIKeyLOQSDDZNTURITG-UHFFFAOYSA-N
XLogP4.03
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine?
The IUPAC name of ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine (CID 144998077) is ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine.
What is the SMILES notation for ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine?
The canonical SMILES for ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine is CC.CC(C)C1(C)C=CN2C=CC(C)(C)N=CC2=N1.
What is the InChIKey of ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine?
The InChIKey is LOQSDDZNTURITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.C2H6/c1-11(2)14(5)7-9-17-8-6-13(3,4)15-10-12(17)16-14;1-2/h6-11H,1-5H3;1-2H3.
What are the key properties of ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine?
ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine has a molecular weight of 261.41 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,8,8-trimethyl-2-propan-2-ylpyrimido[1,2-a][1,4]diazepine is sourced from PubChem (CID 144998077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).