N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

C22H24N8O3S — CID 55395783

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)n2n1
InChIInChI=1S/C22H24N8O3S/c1-12-15(13(2)30-20(24-12)26-21(27-30)34-4)10-16(31)28(3)17-18(23)29(22(33)25-19(17)32)11-14-8-6-5-7-9-14/h5-9H,10-11,23H2,1-4H3,(H,25,32,33)
InChIKeyYEIYOCXXACSQDK-UHFFFAOYSA-N
MW480.55 g/mol
LogP1.15
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (PubChem CID 55395783) has the molecular formula C22H24N8O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
PubChem CID55395783
Molecular FormulaC22H24N8O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
SMILESCSc1nc2nc(C)c(CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)n2n1
InChIInChI=1S/C22H24N8O3S/c1-12-15(13(2)30-20(24-12)26-21(27-30)34-4)10-16(31)28(3)17-18(23)29(22(33)25-19(17)32)11-14-8-6-5-7-9-14/h5-9H,10-11,23H2,1-4H3,(H,25,32,33)
InChIKeyYEIYOCXXACSQDK-UHFFFAOYSA-N
XLogP1.15
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135934439
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782
N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide
CID 27827033
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethylacetamide
CID 9116783
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 25102660
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2-fluorophenyl)sulfanyl-N-methylpropanamide
CID 55433576
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 55336893
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134047267
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 46610004
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-methoxyphenoxy)-N-methylacetamide
CID 8801057
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17427515

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide (CID 55395783) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is CSc1nc2nc(C)c(CC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c(C)n2n1.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
The InChIKey is YEIYOCXXACSQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3S/c1-12-15(13(2)30-20(24-12)26-21(27-30)34-4)10-16(31)28(3)17-18(23)29(22(33)25-19(17)32)11-14-8-6-5-7-9-14/h5-9H,10-11,23H2,1-4H3,(H,25,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide has a molecular weight of 480.55 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide is sourced from PubChem (CID 55395783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).