1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one

C16H19N3O3 — CID 20941705

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
SMILESCC(C)CCNc1nccn(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C16H19N3O3/c1-11(2)5-6-17-15-16(20)19(8-7-18-15)12-3-4-13-14(9-12)22-10-21-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,17,18)
InChIKeyUDPADSCCPXCRSH-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.42
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one

1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one (PubChem CID 20941705) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
PubChem CID20941705
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
SMILESCC(C)CCNc1nccn(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C16H19N3O3/c1-11(2)5-6-17-15-16(20)19(8-7-18-15)12-3-4-13-14(9-12)22-10-21-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,17,18)
InChIKeyUDPADSCCPXCRSH-UHFFFAOYSA-N
XLogP2.42
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one (CID 20941705) is 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one is CC(C)CCNc1nccn(-c2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one?
The InChIKey is UDPADSCCPXCRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11(2)5-6-17-15-16(20)19(8-7-18-15)12-3-4-13-14(9-12)22-10-21-13/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one?
1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one has a molecular weight of 301.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one is sourced from PubChem (CID 20941705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).