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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Related Compounds

2-chloro-6-[4-(2-methylbut-3-yn-2-yl)piperazin-1-yl]pyrazine
CID 136573611
2-(4-tert-butylpiperazin-1-yl)-6-(chloromethyl)pyrazine
CID 66467101
2-chloro-6-(4-propan-2-ylpiperazin-1-yl)pyrazine
CID 61362795
2-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 114335407
2-chloro-6-(3-methylpiperidin-1-yl)pyrazine
CID 53409115
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
2-chloro-6-(4-propan-2-ylpiperidin-1-yl)pyrazine
CID 59598902
1-(6-chloropyrazin-2-yl)azepan-4-ol
CID 130702579
2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)pyrazine
CID 79035105
2-chloro-6-[4-(3,4-dimethylphenyl)piperazin-1-yl]pyrazine
CID 133404139
ethyl 6-[4-(6-chloropyrazin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133359448
4-(4-tert-butylpiperazin-1-yl)-6-chloro-2-(trifluoromethyl)pyrimidine
CID 106767317

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).