N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

C18H21N5O3 — CID 59205107

IUPACN-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(N(C)C(=O)Cn2cnc3[nH]c(=O)n(C)c(=O)c32)cc1
InChIInChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)21(3)14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)20-16/h5-8,10-11H,9H2,1-4H3,(H,20,26)
InChIKeyBOTAKJMJWFOOBC-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.21
Rot. Bonds4

About N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide

N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 59205107) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID59205107
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(N(C)C(=O)Cn2cnc3[nH]c(=O)n(C)c(=O)c32)cc1
InChIInChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)21(3)14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)20-16/h5-8,10-11H,9H2,1-4H3,(H,20,26)
InChIKeyBOTAKJMJWFOOBC-UHFFFAOYSA-N
XLogP1.21
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide (CID 59205107) is N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(N(C)C(=O)Cn2cnc3[nH]c(=O)n(C)c(=O)c32)cc1.
What is the InChIKey of N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is BOTAKJMJWFOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)21(3)14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)20-16/h5-8,10-11H,9H2,1-4H3,(H,20,26).
What are the key properties of N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide?
N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 355.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-methyl-2,6-dioxo-3H-purin-7-yl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 59205107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).