2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide

C23H21FN4O4 — CID 46837704

IUPAC2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(=O)[nH]c2cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C23H21FN4O4/c1-2-11-28-22(30)21-19(27-23(28)31)12-18(26-21)14-3-9-17(10-4-14)32-13-20(29)25-16-7-5-15(24)6-8-16/h3-10,12,26H,2,11,13H2,1H3,(H,25,29)(H,27,31)
InChIKeyRJEUVUWMGWNOOY-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.25
Rot. Bonds7

About 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 46837704) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID46837704
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(=O)[nH]c2cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2c1=O
InChIInChI=1S/C23H21FN4O4/c1-2-11-28-22(30)21-19(27-23(28)31)12-18(26-21)14-3-9-17(10-4-14)32-13-20(29)25-16-7-5-15(24)6-8-16/h3-10,12,26H,2,11,13H2,1H3,(H,25,29)(H,27,31)
InChIKeyRJEUVUWMGWNOOY-UHFFFAOYSA-N
XLogP3.25
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide
CID 11705922
N-(4-acetylphenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11627494
2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-phenylacetamide
CID 11561073
2-(4-fluorophenoxy)-N-[4-(1H-indol-2-yl)phenyl]acetamide
CID 46334514
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(3-hydroxy-2-pyridinyl)acetamide
CID 11525816
2-(4-butoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 4732741
N-(4-ethylphenyl)-2-(4-fluorophenoxy)acetamide
CID 893586
2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
CID 11595592
N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11517958
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11755364
2-(4-fluorophenoxy)-N-(4-hydroxyphenyl)acetamide
CID 9323790
2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide
CID 11561715

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide (CID 46837704) is 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide is CCCn1c(=O)[nH]c2cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2c1=O.
What is the InChIKey of 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is RJEUVUWMGWNOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-2-11-28-22(30)21-19(27-23(28)31)12-18(26-21)14-3-9-17(10-4-14)32-13-20(29)25-16-7-5-15(24)6-8-16/h3-10,12,26H,2,11,13H2,1H3,(H,25,29)(H,27,31).
What are the key properties of 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 436.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46837704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).