1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one

C21H18N2O5 — CID 102381847

IUPAC1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one
SMILESCc1c(Nc2ccc3c(c2)OCO3)cc(C)n(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C21H18N2O5/c1-12-7-16(22-14-3-5-17-19(8-14)27-10-25-17)13(2)21(24)23(12)15-4-6-18-20(9-15)28-11-26-18/h3-9,22H,10-11H2,1-2H3
InChIKeyMAVFGZPTLYDTCA-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.66
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one

1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one (PubChem CID 102381847) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one
PubChem CID102381847
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one
SMILESCc1c(Nc2ccc3c(c2)OCO3)cc(C)n(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C21H18N2O5/c1-12-7-16(22-14-3-5-17-19(8-14)27-10-25-17)13(2)21(24)23(12)15-4-6-18-20(9-15)28-11-26-18/h3-9,22H,10-11H2,1-2H3
InChIKeyMAVFGZPTLYDTCA-UHFFFAOYSA-N
XLogP3.66
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one (CID 102381847) is 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one is Cc1c(Nc2ccc3c(c2)OCO3)cc(C)n(-c2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one?
The InChIKey is MAVFGZPTLYDTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12-7-16(22-14-3-5-17-19(8-14)27-10-25-17)13(2)21(24)23(12)15-4-6-18-20(9-15)28-11-26-18/h3-9,22H,10-11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one?
1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one has a molecular weight of 378.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylamino)-3,6-dimethylpyridin-2-one is sourced from PubChem (CID 102381847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).