N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H27N7O3S — CID 55534766

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSc2nncn2-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N7O3S/c1-4-6-11-27-18(22)17(19(30)24-20(27)31)26(5-2)16(29)12-32-21-25-23-13-28(21)15-9-7-14(3)8-10-15/h7-10,13H,4-6,11-12,22H2,1-3H3,(H,24,30,31)
InChIKeyHRAMZNVFKZZSJQ-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.95
Rot. Bonds9

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55534766) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55534766
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCCn1c(N)c(N(CC)C(=O)CSc2nncn2-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H27N7O3S/c1-4-6-11-27-18(22)17(19(30)24-20(27)31)26(5-2)16(29)12-32-21-25-23-13-28(21)15-9-7-14(3)8-10-15/h7-10,13H,4-6,11-12,22H2,1-3H3,(H,24,30,31)
InChIKeyHRAMZNVFKZZSJQ-UHFFFAOYSA-N
XLogP1.95
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethylacetamide
CID 2550708
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CID 9200802
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(2-methylphenyl)sulfanylacetamide
CID 29310183
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 30725123
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 29435845
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(3-methylphenoxy)acetamide
CID 4792116
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CID 55517403
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)acetamide
CID 18087322
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylacetamide
CID 55754402
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenylbutanamide
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N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dimethylphenyl)sulfanyl-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55534766) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCCn1c(N)c(N(CC)C(=O)CSc2nncn2-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HRAMZNVFKZZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-4-6-11-27-18(22)17(19(30)24-20(27)31)26(5-2)16(29)12-32-21-25-23-13-28(21)15-9-7-14(3)8-10-15/h7-10,13H,4-6,11-12,22H2,1-3H3,(H,24,30,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 1.95, 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-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55534766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).