2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide

C17H19N5O4 — CID 1090694

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIInChI=1S/C17H19N5O4/c1-20-15-14(16(24)21(2)17(20)25)19-10-22(15)9-13(23)18-8-11-4-6-12(26-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,18,23)
InChIKeyJPBWZMPWIYIXCV-UHFFFAOYSA-N
MW357.37 g/mol
LogP-0.24
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 1090694) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID1090694
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIInChI=1S/C17H19N5O4/c1-20-15-14(16(24)21(2)17(20)25)19-10-22(15)9-13(23)18-8-11-4-6-12(26-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,18,23)
InChIKeyJPBWZMPWIYIXCV-UHFFFAOYSA-N
XLogP-0.24
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide (CID 1090694) is 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is JPBWZMPWIYIXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-20-15-14(16(24)21(2)17(20)25)19-10-22(15)9-13(23)18-8-11-4-6-12(26-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,18,23).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 357.37 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1090694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).