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

C23H21FN4O4 — CID 91906864

IUPAC2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)cc1
InChIInChI=1S/C23H21FN4O4/c1-14-12-19-21(26(14)2)22(30)28(17-8-4-15(24)5-9-17)23(31)27(19)13-20(29)25-16-6-10-18(32-3)11-7-16/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyIQPVKWQGCHZCLS-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.59
Rot. Bonds5

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

2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 91906864) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID91906864
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)cc1
InChIInChI=1S/C23H21FN4O4/c1-14-12-19-21(26(14)2)22(30)28(17-8-4-15(24)5-9-17)23(31)27(19)13-20(29)25-16-6-10-18(32-3)11-7-16/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyIQPVKWQGCHZCLS-UHFFFAOYSA-N
XLogP2.59
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.59
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-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide (CID 91906864) is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c2cc(C)n3C)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is IQPVKWQGCHZCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-14-12-19-21(26(14)2)22(30)28(17-8-4-15(24)5-9-17)23(31)27(19)13-20(29)25-16-6-10-18(32-3)11-7-16/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-(4-methoxyphenyl)acetamide?
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 436.44 g/mol, XLogP of 2.59, 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 91906864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).