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

C44H42N10O7 — CID 144748641

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide
SMILESCOc1ccccc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccccc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H21N5O4.C22H21N5O3/c1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-10-8-14(9-11-15)16-6-4-5-7-17(16)31-3;1-14-6-4-5-7-17(14)15-8-10-16(11-9-15)24-18(28)12-27-13-23-20-19(27)21(29)26(3)22(30)25(20)2/h4-11,13H,12H2,1-3H3,(H,24,28);4-11,13H,12H2,1-3H3,(H,24,28)
InChIKeyAWOJYMGDCULIDE-UHFFFAOYSA-N
MW822.88 g/mol
LogP3.80
Rot. Bonds9

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide (PubChem CID 144748641) has the molecular formula C44H42N10O7 and a molecular weight of 822.88 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide
PubChem CID144748641
Molecular FormulaC44H42N10O7
Molecular Weight822.88 g/mol
Exact Mass822.32
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide
SMILESCOc1ccccc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccccc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H21N5O4.C22H21N5O3/c1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-10-8-14(9-11-15)16-6-4-5-7-17(16)31-3;1-14-6-4-5-7-17(14)15-8-10-16(11-9-15)24-18(28)12-27-13-23-20-19(27)21(29)26(3)22(30)25(20)2/h4-11,13H,12H2,1-3H3,(H,24,28);4-11,13H,12H2,1-3H3,(H,24,28)
InChIKeyAWOJYMGDCULIDE-UHFFFAOYSA-N
XLogP3.80
TPSA191.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.88
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide with MolForge

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Related Compounds

8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
9-(4-methoxyphenyl)-1,7-dimethyl-3-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 663525
9-(4-methoxyphenyl)-1-methyl-3-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 664178
8-(4-benzylpiperazin-1-yl)-6-hydroxy-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-3,7-dihydro-2H-purin-2-one
CID 665719
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 3976160
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-3-methyl-7-(2-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
CID 16009902
8-(2-Methoxyphenyl)-1-methyl-7-o-methylphenyl-1H-imidazo-[2,1-f]purine-2,4(3H,8H)-dione
CID 44478936
7-Benzyl-8-(4-(4-methoxy-PH)-1-piperazinyl)-3-ME-3,7-dihydro-1H-purine-2,6-dione
CID 1100148
8-(4-(4-methoxyphenyl)piperazin-1-yl)-3-methyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
CID 646003
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-3-methyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3239501
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 4093049

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide (CID 144748641) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide is COc1ccccc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1ccccc1-c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide?
The InChIKey is AWOJYMGDCULIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4.C22H21N5O3/c1-25-20-19(21(29)26(2)22(25)30)27(13-23-20)12-18(28)24-15-10-8-14(9-11-15)16-6-4-5-7-17(16)31-3;1-14-6-4-5-7-17(14)15-8-10-16(11-9-15)24-18(28)12-27-13-23-20-19(27)21(29)26(3)22(30)25(20)2/h4-11,13H,12H2,1-3H3,(H,24,28);4-11,13H,12H2,1-3H3,(H,24,28).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide has a molecular weight of 822.88 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methoxyphenyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2-methylphenyl)phenyl]acetamide is sourced from PubChem (CID 144748641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).