3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one

C12H14N4O — CID 114571079

IUPAC3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one
SMILESCN(Cc1ccc(N)cc1)c1ncc[nH]c1=O
InChIInChI=1S/C12H14N4O/c1-16(11-12(17)15-7-6-14-11)8-9-2-4-10(13)5-3-9/h2-7H,8,13H2,1H3,(H,15,17)
InChIKeyACOIHRVUKRNIFG-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.99
Rot. Bonds3

About 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one

3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one (PubChem CID 114571079) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one
PubChem CID114571079
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one
SMILESCN(Cc1ccc(N)cc1)c1ncc[nH]c1=O
InChIInChI=1S/C12H14N4O/c1-16(11-12(17)15-7-6-14-11)8-9-2-4-10(13)5-3-9/h2-7H,8,13H2,1H3,(H,15,17)
InChIKeyACOIHRVUKRNIFG-UHFFFAOYSA-N
XLogP0.99
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-aminopropyl(methyl)amino]-1H-pyrazin-2-one
CID 114570606
3-[2,2-difluoroethyl(methyl)amino]-1H-pyrazin-2-one
CID 114570348
3-[methyl(3-phenylpropyl)amino]-1H-pyrazin-2-one
CID 115657080
3-[2-methoxyethyl(methyl)amino]-1H-pyrazin-2-one
CID 115657141
N-[(4-aminophenyl)methyl]-N-methylpyrazolo[1,5-a]pyrazin-4-amine
CID 104732904
N'-hydroxy-2-methyl-3-[methyl-(2-oxo-1H-pyrazin-3-yl)amino]propanimidamide
CID 114570754
3-[1-aminopropan-2-yl(methyl)amino]-1H-pyrazin-2-one
CID 114571498
N-[(4-aminophenyl)methyl]-3,5-dichloro-N-methylpyridin-2-amine
CID 60875712
N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine
CID 66319954
3-[4-aminobutan-2-yl(methyl)amino]-1H-pyrazin-2-one
CID 114570641
4-[(4-aminophenyl)methyl-propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979283
3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one
CID 62940797

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one?
The IUPAC name of 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one (CID 114571079) is 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one is CN(Cc1ccc(N)cc1)c1ncc[nH]c1=O.
What is the InChIKey of 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one?
The InChIKey is ACOIHRVUKRNIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-16(11-12(17)15-7-6-14-11)8-9-2-4-10(13)5-3-9/h2-7H,8,13H2,1H3,(H,15,17).
What are the key properties of 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one?
3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one has a molecular weight of 230.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one is sourced from PubChem (CID 114571079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).