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

C21H22N8O3S — CID 2472109

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
SMILESCc1cc(C)n2nc(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc2n1
InChIInChI=1S/C21H22N8O3S/c1-12-9-13(2)29-19(23-12)25-20(26-29)33-11-15(30)27(3)16-17(22)28(21(32)24-18(16)31)10-14-7-5-4-6-8-14/h4-9H,10-11,22H2,1-3H3,(H,24,31,32)
InChIKeyJHYOSGNTLVJJKT-UHFFFAOYSA-N
MW466.53 g/mol
LogP0.98
Rot. Bonds6

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

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide (PubChem CID 2472109) has the molecular formula C21H22N8O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
PubChem CID2472109
Molecular FormulaC21H22N8O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
SMILESCc1cc(C)n2nc(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc2n1
InChIInChI=1S/C21H22N8O3S/c1-12-9-13(2)29-19(23-12)25-20(26-29)33-11-15(30)27(3)16-17(22)28(21(32)24-18(16)31)10-14-7-5-4-6-8-14/h4-9H,10-11,22H2,1-3H3,(H,24,31,32)
InChIKeyJHYOSGNTLVJJKT-UHFFFAOYSA-N
XLogP0.98
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide (CID 2472109) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide is Cc1cc(C)n2nc(SCC(=O)N(C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)nc2n1.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide?
The InChIKey is JHYOSGNTLVJJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3S/c1-12-9-13(2)29-19(23-12)25-20(26-29)33-11-15(30)27(3)16-17(22)28(21(32)24-18(16)31)10-14-7-5-4-6-8-14/h4-9H,10-11,22H2,1-3H3,(H,24,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide has a molecular weight of 466.53 g/mol, XLogP of 0.98, 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-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2472109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).