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

C17H29N3 — CID 144997961

IUPACethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine
SMILESCC.CCC1(C)C=CN2C=CC(C)(C(C)C)N=CC2=N1
InChIInChI=1S/C15H23N3.C2H6/c1-6-14(4)7-9-18-10-8-15(5,12(2)3)16-11-13(18)17-14;1-2/h7-12H,6H2,1-5H3;1-2H3
InChIKeyUATLDPWDWPHBML-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.42
Rot. Bonds2

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

ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine (PubChem CID 144997961) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Nameethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine
PubChem CID144997961
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Nameethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine
SMILESCC.CCC1(C)C=CN2C=CC(C)(C(C)C)N=CC2=N1
InChIInChI=1S/C15H23N3.C2H6/c1-6-14(4)7-9-18-10-8-15(5,12(2)3)16-11-13(18)17-14;1-2/h7-12H,6H2,1-5H3;1-2H3
InChIKeyUATLDPWDWPHBML-UHFFFAOYSA-N
XLogP4.42
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine?
The IUPAC name of ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine (CID 144997961) is ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine.
What is the SMILES notation for ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine?
The canonical SMILES for ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine is CC.CCC1(C)C=CN2C=CC(C)(C(C)C)N=CC2=N1.
What is the InChIKey of ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine?
The InChIKey is UATLDPWDWPHBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3.C2H6/c1-6-14(4)7-9-18-10-8-15(5,12(2)3)16-11-13(18)17-14;1-2/h7-12H,6H2,1-5H3;1-2H3.
What are the key properties of ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine?
ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine has a molecular weight of 275.44 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-2,8-dimethyl-8-propan-2-ylpyrimido[1,2-a][1,4]diazepine is sourced from PubChem (CID 144997961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).