tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate

C22H27BrN4O4 — CID 162018573

IUPACtert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C22H27BrN4O4/c1-22(2,3)31-21(30)27-11-10-25(4)20(29)18(27)15-8-6-14(7-9-15)12-16-19(28)26(5)13-17(23)24-16/h6-9,13,18H,10-12H2,1-5H3
InChIKeyYULFQWZQTBLNOO-UHFFFAOYSA-N
MW491.39 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate

tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 162018573) has the molecular formula C22H27BrN4O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate
PubChem CID162018573
Molecular FormulaC22H27BrN4O4
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Nametert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C22H27BrN4O4/c1-22(2,3)31-21(30)27-11-10-25(4)20(29)18(27)15-8-6-14(7-9-15)12-16-19(28)26(5)13-17(23)24-16/h6-9,13,18H,10-12H2,1-5H3
InChIKeyYULFQWZQTBLNOO-UHFFFAOYSA-N
XLogP2.88
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

US10150767, Example 26
CID 137796682
tert-butyl (2R)-4-[2-(dimethylamino)-2-phenylacetyl]-2-methylpiperazine-1-carboxylate
CID 91650332
Tert-butyl 4-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]piperidine-1-carboxylate
CID 58044114
3-[[4-(4-Ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazin-2-one
CID 58180654
5-Bromo-3-[[4-(1,4-dimethyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
CID 58180655
5-Bromo-3-[[4-(4-ethyl-1-methyl-3-oxopiperazin-2-yl)phenyl]methyl]-1-methylpyrazin-2-one
CID 58180688
tert-butyl N-methyl-N-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)carbamate
CID 90767678
tert-butyl 4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate
CID 90985952
Tert-butyl 4-[2-(dimethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylate
CID 91115251
tert-Butyl 4-methyl-3-oxo-2-phenylpiperazine-1-carboxylate
CID 118705158
5-bromo-3-[[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl]methyl]-1-methylpyrazin-2-one
CID 132071550
tert-butyl (2S)-4-benzyl-3-oxo-2-phenyl-2H-pyrazine-1-carboxylate
CID 139757413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate (CID 162018573) is tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)C(c2ccc(Cc3nc(Br)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is YULFQWZQTBLNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4/c1-22(2,3)31-21(30)27-11-10-25(4)20(29)18(27)15-8-6-14(7-9-15)12-16-19(28)26(5)13-17(23)24-16/h6-9,13,18H,10-12H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate?
tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 491.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)methyl]phenyl]-4-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 162018573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).