1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one

C16H20ClN3O — CID 65028436

IUPAC1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCc2cccc(CCl)c2)c1=O
InChIInChI=1S/C16H20ClN3O/c1-16(2,3)20-8-7-18-14(15(20)21)19-11-13-6-4-5-12(9-13)10-17/h4-9H,10-11H2,1-3H3,(H,18,19)
InChIKeyVCDHLGMFJRNEGP-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.35
Rot. Bonds4

About 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one

1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one (PubChem CID 65028436) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one
PubChem CID65028436
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCc2cccc(CCl)c2)c1=O
InChIInChI=1S/C16H20ClN3O/c1-16(2,3)20-8-7-18-14(15(20)21)19-11-13-6-4-5-12(9-13)10-17/h4-9H,10-11H2,1-3H3,(H,18,19)
InChIKeyVCDHLGMFJRNEGP-UHFFFAOYSA-N
XLogP3.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one
CID 62929541
3-[[3-(aminomethyl)phenyl]methylamino]-1-ethylpyrazin-2-one
CID 62940139
3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one
CID 62951201
1-tert-butyl-3-(3-phenylpropylamino)pyrazin-2-one
CID 62938464
3-[(3-chlorophenyl)methylamino]-1-ethylpyrazin-2-one
CID 55156230
N-[[3-(chloromethyl)phenyl]methyl]-3-methoxypyridin-2-amine
CID 113371329
3-[(3-chlorophenyl)methylamino]-1-propylpyrazin-2-one
CID 62928989
1-tert-butyl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
CID 62938433
3-[(3-bromophenyl)methylamino]-1-ethylpyrazin-2-one
CID 62940227
2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-N,N-dimethylacetamide
CID 62938265
methyl 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]acetate
CID 62938610
1-tert-butyl-3-[(2-ethoxy-2-methylpropyl)amino]pyrazin-2-one
CID 114943089

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one (CID 65028436) is 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one is CC(C)(C)n1ccnc(NCc2cccc(CCl)c2)c1=O.
What is the InChIKey of 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one?
The InChIKey is VCDHLGMFJRNEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-16(2,3)20-8-7-18-14(15(20)21)19-11-13-6-4-5-12(9-13)10-17/h4-9H,10-11H2,1-3H3,(H,18,19).
What are the key properties of 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one?
1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one has a molecular weight of 305.81 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one is sourced from PubChem (CID 65028436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).