2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide

C26H27FN4O5 — CID 11705922

IUPAC2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4O)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H27FN4O5/c1-3-11-30-21-14-20(29-24(21)25(34)31(12-4-2)26(30)35)16-5-8-18(9-6-16)36-15-23(33)28-19-10-7-17(27)13-22(19)32/h5-10,13-14,29,32H,3-4,11-12,15H2,1-2H3,(H,28,33)
InChIKeyATAVPBVCESICME-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.84
Rot. Bonds9

About 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide

2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide (PubChem CID 11705922) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide
PubChem CID11705922
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4O)cc3)cc2n(CCC)c1=O
InChIInChI=1S/C26H27FN4O5/c1-3-11-30-21-14-20(29-24(21)25(34)31(12-4-2)26(30)35)16-5-8-18(9-6-16)36-15-23(33)28-19-10-7-17(27)13-22(19)32/h5-10,13-14,29,32H,3-4,11-12,15H2,1-2H3,(H,28,33)
InChIKeyATAVPBVCESICME-UHFFFAOYSA-N
XLogP3.84
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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
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-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 46837704
2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-phenylacetamide
CID 11561073
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-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid
CID 58758728
6-(4-acetylphenyl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 101231999
2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid
CID 11531449
2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide
CID 11561715
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11755364
N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11495410

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide?
The IUPAC name of 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) is 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4O)cc3)cc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide?
The InChIKey is ATAVPBVCESICME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5/c1-3-11-30-21-14-20(29-24(21)25(34)31(12-4-2)26(30)35)16-5-8-18(9-6-16)36-15-23(33)28-19-10-7-17(27)13-22(19)32/h5-10,13-14,29,32H,3-4,11-12,15H2,1-2H3,(H,28,33).
What are the key properties of 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide?
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide has a molecular weight of 494.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluoro-2-hydroxyphenyl)acetamide is sourced from PubChem (CID 11705922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).