1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane

C13H21ClN4 — CID 56805156

IUPAC1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane
SMILESCC(C)(C)N1CCCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C13H21ClN4/c1-13(2,3)18-6-4-5-17(7-8-18)12-10-15-9-11(14)16-12/h9-10H,4-8H2,1-3H3
InChIKeyCAMVPVLWFCMEGF-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.44
Rot. Bonds1

About 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane

1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane (PubChem CID 56805156) has the molecular formula C13H21ClN4 and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane
PubChem CID56805156
Molecular FormulaC13H21ClN4
Molecular Weight268.79 g/mol
Exact Mass268.15
IUPAC Name1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane
SMILESCC(C)(C)N1CCCN(c2cncc(Cl)n2)CC1
InChIInChI=1S/C13H21ClN4/c1-13(2,3)18-6-4-5-17(7-8-18)12-10-15-9-11(14)16-12/h9-10H,4-8H2,1-3H3
InChIKeyCAMVPVLWFCMEGF-UHFFFAOYSA-N
XLogP2.44
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane?
The IUPAC name of 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane (CID 56805156) is 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane is CC(C)(C)N1CCCN(c2cncc(Cl)n2)CC1.
What is the InChIKey of 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane?
The InChIKey is CAMVPVLWFCMEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4/c1-13(2,3)18-6-4-5-17(7-8-18)12-10-15-9-11(14)16-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane?
1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane has a molecular weight of 268.79 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(6-chloropyrazin-2-yl)-1,4-diazepane is sourced from PubChem (CID 56805156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).