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

C23H21FN4O4 — CID 91917102

IUPAC2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c1cc(C)n2C
InChIInChI=1S/C23H21FN4O4/c1-14-12-18-21(26(14)2)22(30)28(16-10-8-15(24)9-11-16)23(31)27(18)13-20(29)25-17-6-4-5-7-19(17)32-3/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyDWGMNVMDKPHQNI-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-(2-methoxyphenyl)acetamide

2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 91917102) 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-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID91917102
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-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c1cc(C)n2C
InChIInChI=1S/C23H21FN4O4/c1-14-12-18-21(26(14)2)22(30)28(16-10-8-15(24)9-11-16)23(31)27(18)13-20(29)25-17-6-4-5-7-19(17)32-3/h4-12H,13H2,1-3H3,(H,25,29)
InChIKeyDWGMNVMDKPHQNI-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-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide (CID 91917102) is 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-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-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2c1cc(C)n2C.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is DWGMNVMDKPHQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-14-12-18-21(26(14)2)22(30)28(16-10-8-15(24)9-11-16)23(31)27(18)13-20(29)25-17-6-4-5-7-19(17)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-(2-methoxyphenyl)acetamide?
2-[3-(4-fluorophenyl)-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(2-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-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 91917102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).