N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide

C22H21N5O3 — CID 56666516

IUPACN-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N5O3/c1-13-5-11-17(12-6-13)27-18-20(25(3)22(30)26(4)21(18)29)24-19(27)15-7-9-16(10-8-15)23-14(2)28/h5-12H,1-4H3,(H,23,28)
InChIKeyLEENSVFZLOZONM-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.36
Rot. Bonds3

About N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide

N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide (PubChem CID 56666516) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide
PubChem CID56666516
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N5O3/c1-13-5-11-17(12-6-13)27-18-20(25(3)22(30)26(4)21(18)29)24-19(27)15-7-9-16(10-8-15)23-14(2)28/h5-12H,1-4H3,(H,23,28)
InChIKeyLEENSVFZLOZONM-UHFFFAOYSA-N
XLogP2.36
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide (CID 56666516) is N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide?
The InChIKey is LEENSVFZLOZONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-5-11-17(12-6-13)27-18-20(25(3)22(30)26(4)21(18)29)24-19(27)15-7-9-16(10-8-15)23-14(2)28/h5-12H,1-4H3,(H,23,28).
What are the key properties of N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide?
N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,3-dimethyl-7-(4-methylphenyl)-2,6-dioxopurin-8-yl]phenyl]acetamide is sourced from PubChem (CID 56666516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).