1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione

C23H22N4O3 — CID 42863288

IUPAC1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
SMILESCOc1ccccc1Cn1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc(C)c1
InChIInChI=1S/C23H22N4O3/c1-15-6-5-8-18(12-15)26-21-20(22(28)27(23(26)29)17-10-11-17)25(14-24-21)13-16-7-3-4-9-19(16)30-2/h3-9,12,14,17H,10-11,13H2,1-2H3
InChIKeyHJAIKRPRNTUXBX-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.05
Rot. Bonds5

About 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione

1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione (PubChem CID 42863288) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
PubChem CID42863288
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
SMILESCOc1ccccc1Cn1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc(C)c1
InChIInChI=1S/C23H22N4O3/c1-15-6-5-8-18(12-15)26-21-20(22(28)27(23(26)29)17-10-11-17)25(14-24-21)13-16-7-3-4-9-19(16)30-2/h3-9,12,14,17H,10-11,13H2,1-2H3
InChIKeyHJAIKRPRNTUXBX-UHFFFAOYSA-N
XLogP3.05
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione with MolForge

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Related Compounds

1-cyclopropyl-3-(4-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purine-2,6-dione
CID 46062341
1-cyclopropyl-3-(3-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060926
3-(3-chlorophenyl)-1-cyclopentyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060894
1-cyclopropyl-7-[(2-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46060833
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862789
7-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061209
1-cyclopropyl-7-[(3-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060716
1-cyclopropyl-3-(3-methylphenyl)-7-[(1S)-1-phenylethyl]purine-2,6-dione
CID 92990658
7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061347
3-(3-chlorophenyl)-7-[(2-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 46047415

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione?
The IUPAC name of 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione (CID 42863288) is 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione?
The canonical SMILES for 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione is COc1ccccc1Cn1cnc2c1c(=O)n(C1CC1)c(=O)n2-c1cccc(C)c1.
What is the InChIKey of 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione?
The InChIKey is HJAIKRPRNTUXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15-6-5-8-18(12-15)26-21-20(22(28)27(23(26)29)17-10-11-17)25(14-24-21)13-16-7-3-4-9-19(16)30-2/h3-9,12,14,17H,10-11,13H2,1-2H3.
What are the key properties of 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione?
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione has a molecular weight of 402.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 42863288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).