5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione

C16H14BrN3O5 — CID 5309349

IUPAC5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1cc3c(cc1Br)OCO3)CC(=O)N2
InChIInChI=1S/C16H14BrN3O5/c1-19-14-13(15(22)20(2)16(19)23)8(4-12(21)18-14)7-3-10-11(5-9(7)17)25-6-24-10/h3,5,8H,4,6H2,1-2H3,(H,18,21)
InChIKeyFQUZIXADWRGPRH-UHFFFAOYSA-N
MW408.21 g/mol
LogP1.05
Rot. Bonds1

About 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione

5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 5309349) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID5309349
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1cc3c(cc1Br)OCO3)CC(=O)N2
InChIInChI=1S/C16H14BrN3O5/c1-19-14-13(15(22)20(2)16(19)23)8(4-12(21)18-14)7-3-10-11(5-9(7)17)25-6-24-10/h3,5,8H,4,6H2,1-2H3,(H,18,21)
InChIKeyFQUZIXADWRGPRH-UHFFFAOYSA-N
XLogP1.05
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 5309349) is 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c2c(c(=O)n(C)c1=O)C(c1cc3c(cc1Br)OCO3)CC(=O)N2.
What is the InChIKey of 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is FQUZIXADWRGPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c1-19-14-13(15(22)20(2)16(19)23)8(4-12(21)18-14)7-3-10-11(5-9(7)17)25-6-24-10/h3,5,8H,4,6H2,1-2H3,(H,18,21).
What are the key properties of 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione?
5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 408.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-1,3-benzodioxol-5-yl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 5309349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).