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

C23H21FN4O3S — CID 91917123

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

IUPAC2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1
InChIInChI=1S/C23H21FN4O3S/c1-14-11-19-21(26(14)2)22(30)28(17-9-7-15(24)8-10-17)23(31)27(19)13-20(29)25-16-5-4-6-18(12-16)32-3/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyHLSJRQGQQFOCKM-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.30
Rot. Bonds5

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

2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 91917123) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID91917123
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1
InChIInChI=1S/C23H21FN4O3S/c1-14-11-19-21(26(14)2)22(30)28(17-9-7-15(24)8-10-17)23(31)27(19)13-20(29)25-16-5-4-6-18(12-16)32-3/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyHLSJRQGQQFOCKM-UHFFFAOYSA-N
XLogP3.30
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 91917123) is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is HLSJRQGQQFOCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-14-11-19-21(26(14)2)22(30)28(17-9-7-15(24)8-10-17)23(31)27(19)13-20(29)25-16-5-4-6-18(12-16)32-3/h4-12H,13H2,1-3H3,(H,25,29).
What are the key properties of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 452.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 91917123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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