1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione

C26H21ClN4O3 — CID 46060765

IUPAC1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3c2ncn3Cc2cccc(Cl)c2)c1
InChIInChI=1S/C26H21ClN4O3/c1-34-22-12-6-11-21(14-22)31-24-23(29(17-28-24)15-19-9-5-10-20(27)13-19)25(32)30(26(31)33)16-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
InChIKeySXQMQEDTGWHQIN-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.11
Rot. Bonds6

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

1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione (PubChem CID 46060765) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
PubChem CID46060765
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC Name1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3c2ncn3Cc2cccc(Cl)c2)c1
InChIInChI=1S/C26H21ClN4O3/c1-34-22-12-6-11-21(14-22)31-24-23(29(17-28-24)15-19-9-5-10-20(27)13-19)25(32)30(26(31)33)16-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3
InChIKeySXQMQEDTGWHQIN-UHFFFAOYSA-N
XLogP4.11
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

HC-070
CID 85473309
(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 165416318
7-(3-Chloro-4-methoxy-benzyl)-8-cyclohexylamino-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 44336924
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
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
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
1-Benzyl-3-(3-methoxyphenyl)xanthine
CID 2822888
3-(2-Chloro-4-methoxy-phenyl)-8-ethyl-1-methyl-7-(2-methyl-benzyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10159424
3-(2,4-Dichloro-phenyl)-8-ethyl-7-(4-methoxy-benzyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10182058
7-benzyl-3-(3-chloro-4-methoxybenzyl)-5-ethyl-2-methoxy-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purin-4-one
CID 10288830
7-benzyl-3-(3-chloro-4-methoxybenzyl)-5-ethyl-4-oxo-(7R)-4,5,7,8-tetrahydro-3H-imidazo[2,1-b]purine-2-carboxamide
CID 44274817

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione (CID 46060765) is 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione is COc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3c2ncn3Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
The InChIKey is SXQMQEDTGWHQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-34-22-12-6-11-21(14-22)31-24-23(29(17-28-24)15-19-9-5-10-20(27)13-19)25(32)30(26(31)33)16-18-7-3-2-4-8-18/h2-14,17H,15-16H2,1H3.
What are the key properties of 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione?
1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione has a molecular weight of 472.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[(3-chlorophenyl)methyl]-3-(3-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 46060765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).