2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide

C25H26N4O5 — CID 11561715

IUPAC2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide
SMILESCOCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc21
InChIInChI=1S/C25H26N4O5/c1-28-24(31)23-21(29(25(28)32)13-6-14-33-2)15-20(27-23)17-9-11-19(12-10-17)34-16-22(30)26-18-7-4-3-5-8-18/h3-5,7-12,15,27H,6,13-14,16H2,1-2H3,(H,26,30)
InChIKeySQPXFKAIIGBCGI-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.75
Rot. Bonds9

About 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide

2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide (PubChem CID 11561715) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide
PubChem CID11561715
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide
SMILESCOCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc21
InChIInChI=1S/C25H26N4O5/c1-28-24(31)23-21(29(25(28)32)13-6-14-33-2)15-20(27-23)17-9-11-19(12-10-17)34-16-22(30)26-18-7-4-3-5-8-18/h3-5,7-12,15,27H,6,13-14,16H2,1-2H3,(H,26,30)
InChIKeySQPXFKAIIGBCGI-UHFFFAOYSA-N
XLogP2.75
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-phenylacetamide
CID 11561073
2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid
CID 11531449
N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11517958
N-(4-acetylphenyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11627494
N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11495410
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-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
CID 11595592
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-[1-ethyl-3-(3-methoxypropyl)-2,6-dioxo-7H-purin-8-yl]phenoxy]acetamide
CID 45268867
2-[4-(2,4-dioxo-3-propyl-1,5-dihydropyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 46837704
4-(2-anilino-2-oxoethoxy)-N-phenylbenzamide
CID 10545541
2-(10-methyl-9-oxoacridin-2-yl)oxy-N-phenylacetamide
CID 101106139

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide (CID 11561715) is 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide is COCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccc4)cc3)cc21.
What is the InChIKey of 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide?
The InChIKey is SQPXFKAIIGBCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-28-24(31)23-21(29(25(28)32)13-6-14-33-2)15-20(27-23)17-9-11-19(12-10-17)34-16-22(30)26-18-7-4-3-5-8-18/h3-5,7-12,15,27H,6,13-14,16H2,1-2H3,(H,26,30).
What are the key properties of 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide?
2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide has a molecular weight of 462.51 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-methoxypropyl)-3-methyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 11561715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).