3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one

C15H20N4O — CID 62940797

IUPAC3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one
SMILESCC(C)N(Cc1ccc(N)cc1)c1nccn(C)c1=O
InChIInChI=1S/C15H20N4O/c1-11(2)19(10-12-4-6-13(16)7-5-12)14-15(20)18(3)9-8-17-14/h4-9,11H,10,16H2,1-3H3
InChIKeyJWEGCKQQCJEOTJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.78
Rot. Bonds4

About 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one

3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one (PubChem CID 62940797) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one
PubChem CID62940797
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one
SMILESCC(C)N(Cc1ccc(N)cc1)c1nccn(C)c1=O
InChIInChI=1S/C15H20N4O/c1-11(2)19(10-12-4-6-13(16)7-5-12)14-15(20)18(3)9-8-17-14/h4-9,11H,10,16H2,1-3H3
InChIKeyJWEGCKQQCJEOTJ-UHFFFAOYSA-N
XLogP1.78
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
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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Related Compounds

N-[(4-aminophenyl)methyl]-3,5-difluoro-N-propan-2-ylpyridin-2-amine
CID 115993964
2-methyl-3-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]propanenitrile
CID 62940589
4-N-[(4-aminophenyl)methyl]-2-N,2-N-dimethyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 64829117
methyl 2-methyl-3-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62940103
3-[(4-aminophenyl)methyl-methylamino]-1H-pyrazin-2-one
CID 114571079
N-[(4-aminophenyl)methyl]-5,6-dimethyl-N-propan-2-ylpyrazin-2-amine
CID 114476642
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
3-[2-hydroxyethyl(methyl)amino]-1-methylpyrazin-2-one
CID 62940803
N-[(4-aminophenyl)methyl]-N,6-di(propan-2-yl)pyrimidin-4-amine
CID 61239410
N-[(4-aminophenyl)methyl]-N-methylpyrazolo[1,5-a]pyrazin-4-amine
CID 104732904
1-methyl-3-[methyl-[2-methyl-3-(methylamino)propyl]amino]pyrazin-2-one
CID 106918192
1-methyl-3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]pyrazin-2-one
CID 84597024

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one (CID 62940797) is 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one is CC(C)N(Cc1ccc(N)cc1)c1nccn(C)c1=O.
What is the InChIKey of 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one?
The InChIKey is JWEGCKQQCJEOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-11(2)19(10-12-4-6-13(16)7-5-12)14-15(20)18(3)9-8-17-14/h4-9,11H,10,16H2,1-3H3.
What are the key properties of 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one?
3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one has a molecular weight of 272.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl-propan-2-ylamino]-1-methylpyrazin-2-one is sourced from PubChem (CID 62940797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).