3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one

C13H22BrN3O — CID 113499996

IUPAC3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one
SMILESCC(Br)CCN(C)c1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C13H22BrN3O/c1-10(14)6-8-16(5)11-12(18)17(9-7-15-11)13(2,3)4/h7,9-10H,6,8H2,1-5H3
InChIKeyNADAPSMNGGAWHQ-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.61
Rot. Bonds4

About 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one

3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one (PubChem CID 113499996) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one
PubChem CID113499996
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one
SMILESCC(Br)CCN(C)c1nccn(C(C)(C)C)c1=O
InChIInChI=1S/C13H22BrN3O/c1-10(14)6-8-16(5)11-12(18)17(9-7-15-11)13(2,3)4/h7,9-10H,6,8H2,1-5H3
InChIKeyNADAPSMNGGAWHQ-UHFFFAOYSA-N
XLogP2.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-aminopropyl(methyl)amino]-1-tert-butylpyrazin-2-one
CID 55155444
3-[2-aminoethyl(pentan-3-yl)amino]-1-tert-butylpyrazin-2-one
CID 63761014
3-[(2-aminophenyl)methyl-methylamino]-1-tert-butylpyrazin-2-one
CID 62929545
3-[(4-tert-butyl-3-oxopyrazin-2-yl)-propan-2-ylamino]propanimidamide
CID 62938766
3-[2-bromoethyl(methyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 80676762
2-[(4-tert-butyl-3-oxopyrazin-2-yl)-propylamino]acetic acid
CID 62939610
3-[2-bromoethyl(methyl)amino]-1-ethylpyrazin-2-one
CID 80675862
3-[azetidin-3-yl(ethyl)amino]-1-tert-butylpyrazin-2-one
CID 66182628
1-tert-butyl-3-(propan-2-ylamino)pyrazin-2-one
CID 62938769
1-tert-butyl-3-[2-(3-methylbutoxy)ethylamino]pyrazin-2-one
CID 62928104
3-(2-amino-2-methylpropoxy)-1-tert-butylpyrazin-2-one
CID 64538802
2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-N-ethyl-N-methylpropanamide
CID 103111313

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one (CID 113499996) is 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one is CC(Br)CCN(C)c1nccn(C(C)(C)C)c1=O.
What is the InChIKey of 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one?
The InChIKey is NADAPSMNGGAWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-10(14)6-8-16(5)11-12(18)17(9-7-15-11)13(2,3)4/h7,9-10H,6,8H2,1-5H3.
What are the key properties of 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one?
3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one has a molecular weight of 316.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromobutyl(methyl)amino]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 113499996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).