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2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C24H24N4O3S — CID 91917078

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2cc(C)n3C)c1
InChIInChI=1S/C24H24N4O3S/c1-15-7-5-9-18(11-15)28-23(30)22-20(12-16(2)26(22)3)27(24(28)31)14-21(29)25-17-8-6-10-19(13-17)32-4/h5-13H,14H2,1-4H3,(H,25,29)
InChIKeyWWRDNEUQBFMWDG-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.47
Rot. Bonds5

About 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 91917078) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID91917078
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2cc(C)n3C)c1
InChIInChI=1S/C24H24N4O3S/c1-15-7-5-9-18(11-15)28-23(30)22-20(12-16(2)26(22)3)27(24(28)31)14-21(29)25-17-8-6-10-19(13-17)32-4/h5-13H,14H2,1-4H3,(H,25,29)
InChIKeyWWRDNEUQBFMWDG-UHFFFAOYSA-N
XLogP3.47
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 91917078) is 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3)c(=O)c3c2cc(C)n3C)c1.
What is the InChIKey of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is WWRDNEUQBFMWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-7-5-9-18(11-15)28-23(30)22-20(12-16(2)26(22)3)27(24(28)31)14-21(29)25-17-8-6-10-19(13-17)32-4/h5-13H,14H2,1-4H3,(H,25,29).
What are the key properties of 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 91917078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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