N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C23H25N7O3S — CID 2547874

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCCCCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25N7O3S/c1-2-3-12-29(18(31)15-34-23-27-26-17-11-7-8-13-28(17)23)19-20(24)30(22(33)25-21(19)32)14-16-9-5-4-6-10-16/h4-11,13H,2-3,12,14-15,24H2,1H3,(H,25,32,33)
InChIKeyUMKKZKUFZNRFGW-UHFFFAOYSA-N
MW479.57 g/mol
LogP2.14
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 2547874) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID2547874
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESCCCCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H25N7O3S/c1-2-3-12-29(18(31)15-34-23-27-26-17-11-7-8-13-28(17)23)19-20(24)30(22(33)25-21(19)32)14-16-9-5-4-6-10-16/h4-11,13H,2-3,12,14-15,24H2,1H3,(H,25,32,33)
InChIKeyUMKKZKUFZNRFGW-UHFFFAOYSA-N
XLogP2.14
TPSA131.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide with MolForge

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Related Compounds

2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(3-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 863993
1-(4-Methylpiperidin-1-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2087343
1-(2,3-Dihydroindol-1-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2458297
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
N-pentan-2-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 3961316
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 3984871
1-Piperidin-1-yl-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7532116
N-(3-acetamidophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7888651
1-(3-Methylpiperidin-1-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 16301529
2-[4-(2-Ethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 646117
N,N-Diethyl-2-(4-phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650997

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 2547874) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is CCCCN(C(=O)CSc1nnc2ccccn12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is UMKKZKUFZNRFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-2-3-12-29(18(31)15-34-23-27-26-17-11-7-8-13-28(17)23)19-20(24)30(22(33)25-21(19)32)14-16-9-5-4-6-10-16/h4-11,13H,2-3,12,14-15,24H2,1H3,(H,25,32,33).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 479.57 g/mol, XLogP of 2.14, 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-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 2547874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).