3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one

C15H20N4O — CID 62929541

IUPAC3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCc2ccc(N)cc2)c1=O
InChIInChI=1S/C15H20N4O/c1-15(2,3)19-9-8-17-13(14(19)20)18-10-11-4-6-12(16)7-5-11/h4-9H,10,16H2,1-3H3,(H,17,18)
InChIKeyMKXWZBCTLQTYGE-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.19
Rot. Bonds3

About 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one

3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one (PubChem CID 62929541) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one
PubChem CID62929541
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCc2ccc(N)cc2)c1=O
InChIInChI=1S/C15H20N4O/c1-15(2,3)19-9-8-17-13(14(19)20)18-10-11-4-6-12(16)7-5-11/h4-9H,10,16H2,1-3H3,(H,17,18)
InChIKeyMKXWZBCTLQTYGE-UHFFFAOYSA-N
XLogP2.19
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one (CID 62929541) is 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(NCc2ccc(N)cc2)c1=O.
What is the InChIKey of 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one?
The InChIKey is MKXWZBCTLQTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-15(2,3)19-9-8-17-13(14(19)20)18-10-11-4-6-12(16)7-5-11/h4-9H,10,16H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one?
3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one has a molecular weight of 272.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 62929541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).