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

C22H21N5O4 — CID 45277178

IUPACN-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
SMILESCOc1ccc(-n2c(-c3ccc(NC(C)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H21N5O4/c1-13(28)23-15-7-5-14(6-8-15)19-24-20-18(21(29)26(3)22(30)25(20)2)27(19)16-9-11-17(31-4)12-10-16/h5-12H,1-4H3,(H,23,28)
InChIKeySGEHCQHVYKTUNF-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.06
Rot. Bonds4

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

N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide (PubChem CID 45277178) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
PubChem CID45277178
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
SMILESCOc1ccc(-n2c(-c3ccc(NC(C)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H21N5O4/c1-13(28)23-15-7-5-14(6-8-15)19-24-20-18(21(29)26(3)22(30)25(20)2)27(19)16-9-11-17(31-4)12-10-16/h5-12H,1-4H3,(H,23,28)
InChIKeySGEHCQHVYKTUNF-UHFFFAOYSA-N
XLogP2.06
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The IUPAC name of N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide (CID 45277178) is N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide is COc1ccc(-n2c(-c3ccc(NC(C)=O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
The InChIKey is SGEHCQHVYKTUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13(28)23-15-7-5-14(6-8-15)19-24-20-18(21(29)26(3)22(30)25(20)2)27(19)16-9-11-17(31-4)12-10-16/h5-12H,1-4H3,(H,23,28).
What are the key properties of N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide?
N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide has a molecular weight of 419.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide is sourced from PubChem (CID 45277178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).