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

C22H19FN4O4 — CID 90908425

IUPAC2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCn1c(=O)c2c(ccn2-c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)n(C)c1=O
InChIInChI=1S/C22H19FN4O4/c1-25-18-11-12-27(20(18)21(29)26(2)22(25)30)16-7-9-17(10-8-16)31-13-19(28)24-15-5-3-14(23)4-6-15/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyHDAGCLFUKAASGJ-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.18
Rot. Bonds5

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

2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 90908425) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID90908425
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCn1c(=O)c2c(ccn2-c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)n(C)c1=O
InChIInChI=1S/C22H19FN4O4/c1-25-18-11-12-27(20(18)21(29)26(2)22(25)30)16-7-9-17(10-8-16)31-13-19(28)24-15-5-3-14(23)4-6-15/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyHDAGCLFUKAASGJ-UHFFFAOYSA-N
XLogP2.18
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide (CID 90908425) is 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide is Cn1c(=O)c2c(ccn2-c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)n(C)c1=O.
What is the InChIKey of 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is HDAGCLFUKAASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-25-18-11-12-27(20(18)21(29)26(2)22(25)30)16-7-9-17(10-8-16)31-13-19(28)24-15-5-3-14(23)4-6-15/h3-12H,13H2,1-2H3,(H,24,28).
What are the key properties of 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 422.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 90908425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).