7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione

C22H20N4O3 — CID 42862789

IUPAC7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
SMILESCOc1ccccc1-n1c(=O)n(C2CC2)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C22H20N4O3/c1-29-18-10-6-5-9-17(18)26-20-19(21(27)25(22(26)28)16-11-12-16)24(14-23-20)13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3
InChIKeyYKQRGIBEVQVEBS-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.74
Rot. Bonds5

About 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione

7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione (PubChem CID 42862789) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
PubChem CID42862789
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
SMILESCOc1ccccc1-n1c(=O)n(C2CC2)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C22H20N4O3/c1-29-18-10-6-5-9-17(18)26-20-19(21(27)25(22(26)28)16-11-12-16)24(14-23-20)13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3
InChIKeyYKQRGIBEVQVEBS-UHFFFAOYSA-N
XLogP2.74
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753
1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862793
1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 42862764
1-cyclopropyl-3-(4-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purine-2,6-dione
CID 46062341
7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060822
methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
CID 42863116
7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060807
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 42862787
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 46060955
7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061209

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione (CID 42862789) is 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione is COc1ccccc1-n1c(=O)n(C2CC2)c(=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione?
The InChIKey is YKQRGIBEVQVEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-18-10-6-5-9-17(18)26-20-19(21(27)25(22(26)28)16-11-12-16)24(14-23-20)13-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3.
What are the key properties of 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione?
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione has a molecular weight of 388.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 42862789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).