3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one

C16H22N4O — CID 62929545

IUPAC3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one
SMILESCN(Cc1ccccc1N)c1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C16H22N4O/c1-16(2,3)20-10-9-18-14(15(20)21)19(4)11-12-7-5-6-8-13(12)17/h5-10H,11,17H2,1-4H3
InChIKeyHCERKGKGWRFTAT-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.22
Rot. Bonds3

About 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one

3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one (PubChem CID 62929545) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one
PubChem CID62929545
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one
SMILESCN(Cc1ccccc1N)c1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C16H22N4O/c1-16(2,3)20-10-9-18-14(15(20)21)19(4)11-12-7-5-6-8-13(12)17/h5-10H,11,17H2,1-4H3
InChIKeyHCERKGKGWRFTAT-UHFFFAOYSA-N
XLogP2.22
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-aminopropyl(methyl)amino]-1-tert-butylpyrazin-2-one
CID 55155444
3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one
CID 113499996
ethyl 2-[(2-aminophenyl)methyl-methylamino]pyridine-3-carboxylate
CID 60868679
3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one
CID 62951201
N-[(2-aminophenyl)methyl]-N-methylquinazolin-4-amine
CID 60894383
3-[2-aminoethyl(pentan-3-yl)amino]-1-tert-butylpyrazin-2-one
CID 63761014
3-[(2-aminophenyl)methylamino]-1-ethylpyrazin-2-one
CID 55157194
4-[(2-aminophenyl)methyl-methylamino]pyridine-2-carboxamide
CID 60871365
1-[2-(2-aminophenyl)ethyl]-4-methylpyrazine-2,3-dione
CID 62927852
4-N-[(2-aminophenyl)methyl]-2-N,2-N,4-N-trimethylpyrimidine-2,4-diamine
CID 64829706
1-tert-butyl-3-[2-(methylaminomethyl)phenoxy]pyrazin-2-one
CID 106485544
3-[azetidin-3-yl(ethyl)amino]-1-tert-butylpyrazin-2-one
CID 66182628

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one (CID 62929545) is 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one is CN(Cc1ccccc1N)c1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one?
The InChIKey is HCERKGKGWRFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-16(2,3)20-10-9-18-14(15(20)21)19(4)11-12-7-5-6-8-13(12)17/h5-10H,11,17H2,1-4H3.
What are the key properties of 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one?
3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 62929545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).