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

C21H19ClN4O3 — CID 46061745

IUPAC7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C21H19ClN4O3/c1-3-25-20(27)18-19(23-13-24(18)12-14-8-4-5-9-15(14)22)26(21(25)28)16-10-6-7-11-17(16)29-2/h4-11,13H,3,12H2,1-2H3
InChIKeyMDKOJHIDPHHAJC-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.08
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione (PubChem CID 46061745) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
PubChem CID46061745
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccccc2OC)c1=O
InChIInChI=1S/C21H19ClN4O3/c1-3-25-20(27)18-19(23-13-24(18)12-14-8-4-5-9-15(14)22)26(21(25)28)16-10-6-7-11-17(16)29-2/h4-11,13H,3,12H2,1-2H3
InChIKeyMDKOJHIDPHHAJC-UHFFFAOYSA-N
XLogP3.08
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

HC-070
CID 85473309
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-[5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724640
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
9-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
CID 10367835
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
1-Benzyl-3-(4-methoxyphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 631549
9-(4-methoxyphenyl)-1,7-dimethyl-3-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 663525

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione (CID 46061745) is 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccccc2OC)c1=O.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione?
The InChIKey is MDKOJHIDPHHAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-3-25-20(27)18-19(23-13-24(18)12-14-8-4-5-9-15(14)22)26(21(25)28)16-10-6-7-11-17(16)29-2/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione has a molecular weight of 410.86 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 46061745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).