N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide

C23H31N7O3S — CID 2579332

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1-c1ccccc1
InChIInChI=1S/C23H31N7O3S/c1-14(2)11-28(19-20(24)29(12-15(3)4)22(33)25-21(19)32)18(31)13-34-23-27-26-16(5)30(23)17-9-7-6-8-10-17/h6-10,14-15H,11-13,24H2,1-5H3,(H,25,32,33)
InChIKeyXWTUVOHPPFEFNW-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.45
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 2579332) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID2579332
Molecular FormulaC23H31N7O3S
Molecular Weight485.61 g/mol
Exact Mass485.22
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1-c1ccccc1
InChIInChI=1S/C23H31N7O3S/c1-14(2)11-28(19-20(24)29(12-15(3)4)22(33)25-21(19)32)18(31)13-34-23-27-26-16(5)30(23)17-9-7-6-8-10-17/h6-10,14-15H,11-13,24H2,1-5H3,(H,25,32,33)
InChIKeyXWTUVOHPPFEFNW-UHFFFAOYSA-N
XLogP2.45
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.45
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-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide (CID 2579332) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-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-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide is Cc1nnc(SCC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)n1-c1ccccc1.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is XWTUVOHPPFEFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3S/c1-14(2)11-28(19-20(24)29(12-15(3)4)22(33)25-21(19)32)18(31)13-34-23-27-26-16(5)30(23)17-9-7-6-8-10-17/h6-10,14-15H,11-13,24H2,1-5H3,(H,25,32,33).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 485.61 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2579332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).