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

C22H21N5O4 — CID 1116247

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C22H21N5O4/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,24,28)
InChIKeyUCGVIFKZVBPWLR-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.65
Rot. Bonds6

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide (PubChem CID 1116247) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide
PubChem CID1116247
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C22H21N5O4/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,24,28)
InChIKeyUCGVIFKZVBPWLR-UHFFFAOYSA-N
XLogP1.65
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.65
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-7-yl)-N-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide (CID 1116247) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is UCGVIFKZVBPWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,24,28).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 419.44 g/mol, XLogP of 1.65, 6 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-7-yl)-N-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 1116247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).