N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H26N6O5S — CID 5203609

IUPACN-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)c(OC)c1
InChIInChI=1S/C25H26N6O5S/c1-14-5-6-15(2)19(9-14)31-21(10-16-11-22(32)28-24(34)26-16)29-30-25(31)37-13-23(33)27-18-8-7-17(35-3)12-20(18)36-4/h5-9,11-12H,10,13H2,1-4H3,(H,27,33)(H2,26,28,32,34)
InChIKeyMCTLZDKPIOHPCS-UHFFFAOYSA-N
MW522.59 g/mol
LogP2.60
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5203609) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5203609
Molecular FormulaC25H26N6O5S
Molecular Weight522.59 g/mol
Exact Mass522.17
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)c(OC)c1
InChIInChI=1S/C25H26N6O5S/c1-14-5-6-15(2)19(9-14)31-21(10-16-11-22(32)28-24(34)26-16)29-30-25(31)37-13-23(33)27-18-8-7-17(35-3)12-20(18)36-4/h5-9,11-12H,10,13H2,1-4H3,(H,27,33)(H2,26,28,32,34)
InChIKeyMCTLZDKPIOHPCS-UHFFFAOYSA-N
XLogP2.60
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5004368
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4075359
N-(2,5-dimethoxyphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4229544
N-(2,5-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3405425
2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 5068090
N-(2,4-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4079533
2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 4656933
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4531478
N-(5-chloro-2-methoxyphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679188
N-(3-chloro-4-methylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4193890
6-[[4-(2,5-dimethylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3464227
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4103231

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5203609) is N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cc(C)ccc2C)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MCTLZDKPIOHPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-14-5-6-15(2)19(9-14)31-21(10-16-11-22(32)28-24(34)26-16)29-30-25(31)37-13-23(33)27-18-8-7-17(35-3)12-20(18)36-4/h5-9,11-12H,10,13H2,1-4H3,(H,27,33)(H2,26,28,32,34).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 522.59 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5203609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).