2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone

C11H13BrN4O2 — CID 175417525

IUPAC2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone
SMILESCOc1nc(Br)cnc1N[C@H]1CCN(C=C=O)C1
InChIInChI=1S/C11H13BrN4O2/c1-18-11-10(13-6-9(12)15-11)14-8-2-3-16(7-8)4-5-17/h4,6,8H,2-3,7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyCMSKEQXSYUJZSM-QMMMGPOBSA-N
MW313.16 g/mol
LogP1.08
Rot. Bonds4

About 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone

2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone (PubChem CID 175417525) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone.

Molecular Properties

Compound Name2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone
PubChem CID175417525
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone
SMILESCOc1nc(Br)cnc1N[C@H]1CCN(C=C=O)C1
InChIInChI=1S/C11H13BrN4O2/c1-18-11-10(13-6-9(12)15-11)14-8-2-3-16(7-8)4-5-17/h4,6,8H,2-3,7H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyCMSKEQXSYUJZSM-QMMMGPOBSA-N
XLogP1.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

1-(3-Ethoxypyrazin-2-yl)pyrrolidin-3-amine
CID 53185751
N-[1-(3-ethoxy-2-pyrazinyl)tetrahydro-1H-pyrrol-3-yl]-N'-(2-methoxyethyl)urea
CID 53185668
N-ethyl-N'-[1-(3-propoxy-2-pyrazinyl)tetrahydro-1H-pyrrol-3-yl]urea
CID 53185684
N-[1-(3-Ethoxy-2-pyrazinyl)tetrahydro-1H-pyrrol-3-YL]-N'-(2-methoxyethyl)-N-methylurea
CID 53185712
3-Ethyl-1-[1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]-1-methylurea
CID 53185735
Sdccgsbi-0659062.P001
CID 53185736
N'-cyclopentyl-N-[1-(3-methoxy-2-pyrazinyl)tetrahydro-1H-pyrrol-3-yl]-N-methylurea
CID 53185737
1-[1-(3-Methoxypyrazin-2-YL)pyrrolidin-3-YL]-1-methyl-3-propylurea
CID 53185738
N'-isopropyl-N-[1-(3-methoxy-2-pyrazinyl)tetrahydro-1H-pyrrol-3-yl]-N-methylurea
CID 53185741
N'-(2-methoxyethyl)-N-[1-(3-methoxy-2-pyrazinyl)tetrahydro-1H-pyrrol-3-yl]-N-methylurea
CID 53185742
N-Methyl-N-[1-(3-propoxy-2-pyrazinyl)tetrahydro-1H-pyrrol-3-YL]amine
CID 53185754
N-[(2R)-3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl]-3-methoxypyrazin-2-amine
CID 164640197

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone?
The IUPAC name of 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone (CID 175417525) is 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone.
What is the SMILES notation for 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone?
The canonical SMILES for 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone is COc1nc(Br)cnc1N[C@H]1CCN(C=C=O)C1.
What is the InChIKey of 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone?
The InChIKey is CMSKEQXSYUJZSM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-18-11-10(13-6-9(12)15-11)14-8-2-3-16(7-8)4-5-17/h4,6,8H,2-3,7H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone?
2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone has a molecular weight of 313.16 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidin-1-yl]ethenone is sourced from PubChem (CID 175417525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).