N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide

C21H30N8O3S — CID 2116689

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCc1cc(C)n2c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nnc2n1
InChIInChI=1S/C21H30N8O3S/c1-11(2)8-27(16-17(22)28(9-12(3)4)20(32)24-18(16)31)15(30)10-33-21-26-25-19-23-13(5)7-14(6)29(19)21/h7,11-12H,8-10,22H2,1-6H3,(H,24,31,32)
InChIKeyWIIDGQWPOZCSOK-UHFFFAOYSA-N
MW474.59 g/mol
LogP1.61
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 2116689) has the molecular formula C21H30N8O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID2116689
Molecular FormulaC21H30N8O3S
Molecular Weight474.59 g/mol
Exact Mass474.22
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCc1cc(C)n2c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nnc2n1
InChIInChI=1S/C21H30N8O3S/c1-11(2)8-27(16-17(22)28(9-12(3)4)20(32)24-18(16)31)15(30)10-33-21-26-25-19-23-13(5)7-14(6)29(19)21/h7,11-12H,8-10,22H2,1-6H3,(H,24,31,32)
InChIKeyWIIDGQWPOZCSOK-UHFFFAOYSA-N
XLogP1.61
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide (CID 2116689) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide is Cc1cc(C)n2c(SCC(=O)N(CC(C)C)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)nnc2n1.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is WIIDGQWPOZCSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O3S/c1-11(2)8-27(16-17(22)28(9-12(3)4)20(32)24-18(16)31)15(30)10-33-21-26-25-19-23-13(5)7-14(6)29(19)21/h7,11-12H,8-10,22H2,1-6H3,(H,24,31,32).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 474.59 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2116689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).