2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide

C17H15N5O3 — CID 164524269

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
SMILESC#Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H15N5O3/c1-4-11-5-7-12(8-6-11)19-13(23)9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2/h1,5-8,10H,9H2,2-3H3,(H,19,23)
InChIKeyFTYDXHKXPTYPIX-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.05
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide (PubChem CID 164524269) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
PubChem CID164524269
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
SMILESC#Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H15N5O3/c1-4-11-5-7-12(8-6-11)19-13(23)9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2/h1,5-8,10H,9H2,2-3H3,(H,19,23)
InChIKeyFTYDXHKXPTYPIX-UHFFFAOYSA-N
XLogP0.05
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
CID 146549650
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide
CID 86764603
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;4-propan-2-ylaniline
CID 161447543
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
CID 58312063

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide (CID 164524269) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide is C#Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide?
The InChIKey is FTYDXHKXPTYPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-4-11-5-7-12(8-6-11)19-13(23)9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2/h1,5-8,10H,9H2,2-3H3,(H,19,23).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide has a molecular weight of 337.34 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide is sourced from PubChem (CID 164524269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).