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

C23H23N5O4 — CID 55369675

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(C(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N5O4/c1-26-14-24-21-20(26)22(30)28(23(31)27(21)2)13-18(29)25-19(15-7-5-4-6-8-15)16-9-11-17(32-3)12-10-16/h4-12,14,19H,13H2,1-3H3,(H,25,29)
InChIKeyNXKASBDSNSLFAV-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.35
Rot. Bonds6

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

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide (PubChem CID 55369675) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
PubChem CID55369675
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
SMILESCOc1ccc(C(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N5O4/c1-26-14-24-21-20(26)22(30)28(23(31)27(21)2)13-18(29)25-19(15-7-5-4-6-8-15)16-9-11-17(32-3)12-10-16/h4-12,14,19H,13H2,1-3H3,(H,25,29)
InChIKeyNXKASBDSNSLFAV-UHFFFAOYSA-N
XLogP1.35
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 51217863
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55580459
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 167977296
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 78798523
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 26242408
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 119525371

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide (CID 55369675) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide is COc1ccc(C(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c2ccccc2)cc1.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide?
The InChIKey is NXKASBDSNSLFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-26-14-24-21-20(26)22(30)28(23(31)27(21)2)13-18(29)25-19(15-7-5-4-6-8-15)16-9-11-17(32-3)12-10-16/h4-12,14,19H,13H2,1-3H3,(H,25,29).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide has a molecular weight of 433.47 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 55369675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).