N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C22H20N6O4 — CID 3240534

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1
InChIInChI=1S/C22H20N6O4/c1-14-2-4-15(5-3-14)10-28-21-20(25-26-28)22(30)27(12-24-21)11-19(29)23-9-16-6-7-17-18(8-16)32-13-31-17/h2-8,12H,9-11,13H2,1H3,(H,23,29)
InChIKeyAIJJBHKIQPVLOQ-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.39
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 3240534) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID3240534
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1
InChIInChI=1S/C22H20N6O4/c1-14-2-4-15(5-3-14)10-28-21-20(25-26-28)22(30)27(12-24-21)11-19(29)23-9-16-6-7-17-18(8-16)32-13-31-17/h2-8,12H,9-11,13H2,1H3,(H,23,29)
InChIKeyAIJJBHKIQPVLOQ-UHFFFAOYSA-N
XLogP1.39
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 3240534) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is AIJJBHKIQPVLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-14-2-4-15(5-3-14)10-28-21-20(25-26-28)22(30)27(12-24-21)11-19(29)23-9-16-6-7-17-18(8-16)32-13-31-17/h2-8,12H,9-11,13H2,1H3,(H,23,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 432.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 3240534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).