6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C24H24N6O4S — CID 2562825

IUPAC6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C24H24N6O4S/c1-3-29-21(16-9-11-17(34-2)12-10-16)27-28-24(29)35-14-18(31)19-20(25)30(23(33)26-22(19)32)13-15-7-5-4-6-8-15/h4-12H,3,13-14,25H2,1-2H3,(H,26,32,33)
InChIKeyUPJUHLSIXOCATR-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.43
Rot. Bonds9

About 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2562825) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
PubChem CID2562825
Molecular FormulaC24H24N6O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Name6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
SMILESCCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C24H24N6O4S/c1-3-29-21(16-9-11-17(34-2)12-10-16)27-28-24(29)35-14-18(31)19-20(25)30(23(33)26-22(19)32)13-15-7-5-4-6-8-15/h4-12H,3,13-14,25H2,1-2H3,(H,26,32,33)
InChIKeyUPJUHLSIXOCATR-UHFFFAOYSA-N
XLogP2.43
TPSA137.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2507533
N-benzyl-N-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7555954
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
6-amino-5-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24566226
N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7555851
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 1373489
6-amino-5-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
CID 2504021
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4211405
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
1-(3,4-dihydroxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1402438
6-amino-5-[2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetyl]-1-propylpyrimidine-2,4-dione
CID 4786576

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2562825) is 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
The InChIKey is UPJUHLSIXOCATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-3-29-21(16-9-11-17(34-2)12-10-16)27-28-24(29)35-14-18(31)19-20(25)30(23(33)26-22(19)32)13-15-7-5-4-6-8-15/h4-12H,3,13-14,25H2,1-2H3,(H,26,32,33).
What are the key properties of 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 492.56 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2562825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).