N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C20H19N7O3S — CID 4965226

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H19N7O3S/c1-25(15(28)12-31-20-24-23-14-9-5-6-10-26(14)20)16-17(21)27(19(30)22-18(16)29)11-13-7-3-2-4-8-13/h2-10H,11-12,21H2,1H3,(H,22,29,30)
InChIKeyQSZDQVNEGPHQNT-UHFFFAOYSA-N
MW437.49 g/mol
LogP0.96
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 4965226) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID4965226
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H19N7O3S/c1-25(15(28)12-31-20-24-23-14-9-5-6-10-26(14)20)16-17(21)27(19(30)22-18(16)29)11-13-7-3-2-4-8-13/h2-10H,11-12,21H2,1H3,(H,22,29,30)
InChIKeyQSZDQVNEGPHQNT-UHFFFAOYSA-N
XLogP0.96
TPSA131.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 4965226) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is CN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is QSZDQVNEGPHQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-25(15(28)12-31-20-24-23-14-9-5-6-10-26(14)20)16-17(21)27(19(30)22-18(16)29)11-13-7-3-2-4-8-13/h2-10H,11-12,21H2,1H3,(H,22,29,30).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 437.49 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 4965226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).