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

C17H17N5O4 — CID 1077055

IUPACN-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H17N5O4/c1-10(23)11-5-4-6-12(7-11)19-13(24)8-22-9-18-15-14(22)16(25)21(3)17(26)20(15)2/h4-7,9H,8H2,1-3H3,(H,19,24)
InChIKeyCBLUJCSWJCKVQO-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.28
Rot. Bonds4

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

N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 1077055) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID1077055
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC NameN-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C17H17N5O4/c1-10(23)11-5-4-6-12(7-11)19-13(24)8-22-9-18-15-14(22)16(25)21(3)17(26)20(15)2/h4-7,9H,8H2,1-3H3,(H,19,24)
InChIKeyCBLUJCSWJCKVQO-UHFFFAOYSA-N
XLogP0.28
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 1077055) is N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is CBLUJCSWJCKVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-10(23)11-5-4-6-12(7-11)19-13(24)8-22-9-18-15-14(22)16(25)21(3)17(26)20(15)2/h4-7,9H,8H2,1-3H3,(H,19,24).
What are the key properties of N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 355.35 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 1077055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).