2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide

C20H19N5O4 — CID 51217863

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NC(c1ccccc1)c1ccco1)c(=O)n2C
InChIInChI=1S/C20H19N5O4/c1-23-12-21-18-17(23)19(27)25(20(28)24(18)2)11-15(26)22-16(14-9-6-10-29-14)13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,22,26)
InChIKeyQQJOZDZSZVHBMU-UHFFFAOYSA-N
MW393.40 g/mol
LogP0.93
Rot. Bonds5

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide (PubChem CID 51217863) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
PubChem CID51217863
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NC(c1ccccc1)c1ccco1)c(=O)n2C
InChIInChI=1S/C20H19N5O4/c1-23-12-21-18-17(23)19(27)25(20(28)24(18)2)11-15(26)22-16(14-9-6-10-29-14)13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,22,26)
InChIKeyQQJOZDZSZVHBMU-UHFFFAOYSA-N
XLogP0.93
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55369675
(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-(2-phenylphenyl)acetamide
CID 26727406
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-(3-methylphenyl)acetamide
CID 26914167
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
N-[furan-2-yl(phenyl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 51202356
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137
N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 51266113
N-[furan-2-yl(phenyl)methyl]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 51202325
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide (CID 51217863) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide is Cn1cnc2c1c(=O)n(CC(=O)NC(c1ccccc1)c1ccco1)c(=O)n2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide?
The InChIKey is QQJOZDZSZVHBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-23-12-21-18-17(23)19(27)25(20(28)24(18)2)11-15(26)22-16(14-9-6-10-29-14)13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,22,26).
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide has a molecular weight of 393.40 g/mol, XLogP of 0.93, 5 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-[furan-2-yl(phenyl)methyl]acetamide is sourced from PubChem (CID 51217863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).