N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C22H20N6O6 — CID 24892381

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)cnc32)cc1OC
InChIInChI=1S/C22H20N6O6/c1-31-15-6-4-14(10-17(15)32-2)28-21-20(25-26-28)22(30)27(12-23-21)11-19(29)24-13-3-5-16-18(9-13)34-8-7-33-16/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,29)
InChIKeyITBXWXKIFFJULD-UHFFFAOYSA-N
MW464.44 g/mol
LogP1.40
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 24892381) has the molecular formula C22H20N6O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID24892381
Molecular FormulaC22H20N6O6
Molecular Weight464.44 g/mol
Exact Mass464.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)cnc32)cc1OC
InChIInChI=1S/C22H20N6O6/c1-31-15-6-4-14(10-17(15)32-2)28-21-20(25-26-28)22(30)27(12-23-21)11-19(29)24-13-3-5-16-18(9-13)34-8-7-33-16/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,29)
InChIKeyITBXWXKIFFJULD-UHFFFAOYSA-N
XLogP1.40
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 24892381) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)cnc32)cc1OC.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is ITBXWXKIFFJULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O6/c1-31-15-6-4-14(10-17(15)32-2)28-21-20(25-26-28)22(30)27(12-23-21)11-19(29)24-13-3-5-16-18(9-13)34-8-7-33-16/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,24,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 464.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 24892381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).