[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone

C18H24N6O — CID 110112744

IUPAC[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone
SMILESCN(C)c1cnc(CC2CCCN(C(=O)c3cnccn3)CC2)cn1
InChIInChI=1S/C18H24N6O/c1-23(2)17-13-21-15(11-22-17)10-14-4-3-8-24(9-5-14)18(25)16-12-19-6-7-20-16/h6-7,11-14H,3-5,8-10H2,1-2H3
InChIKeyKVAMETLPUMQKBE-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.82
Rot. Bonds4

About [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone

[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone (PubChem CID 110112744) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone
PubChem CID110112744
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone
SMILESCN(C)c1cnc(CC2CCCN(C(=O)c3cnccn3)CC2)cn1
InChIInChI=1S/C18H24N6O/c1-23(2)17-13-21-15(11-22-17)10-14-4-3-8-24(9-5-14)18(25)16-12-19-6-7-20-16/h6-7,11-14H,3-5,8-10H2,1-2H3
InChIKeyKVAMETLPUMQKBE-UHFFFAOYSA-N
XLogP1.82
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124939718
[(4R)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyridazin-4-ylmethanone
CID 124988881
[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110119168
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-thiophen-2-ylmethanone
CID 124943319
1-[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-2-imidazol-1-ylethanone
CID 124949477
[(3S)-3-[2-(dimethylamino)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95828473
(3-ethylpiperidin-1-yl)-pyrazin-2-ylmethanone
CID 86981201
[4-(2-hydroxyethyl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 121200756
[5-[[(3S)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95842690
azocan-1-yl-[5-[[(3R)-1-methylpiperidin-3-yl]methyl]pyrazin-2-yl]methanone
CID 95829493
1-[4-[4-(pyrazine-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 110816085
[(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 124988875

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone (CID 110112744) is [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone is CN(C)c1cnc(CC2CCCN(C(=O)c3cnccn3)CC2)cn1.
What is the InChIKey of [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is KVAMETLPUMQKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-23(2)17-13-21-15(11-22-17)10-14-4-3-8-24(9-5-14)18(25)16-12-19-6-7-20-16/h6-7,11-14H,3-5,8-10H2,1-2H3.
What are the key properties of [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone?
[4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 340.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 110112744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).