3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one

C23H25ClN4O2 — CID 10159424

IUPAC3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C23H25ClN4O2/c1-5-20-25-22-21(27(20)13-16-9-7-6-8-15(16)2)23(29)26(3)14-28(22)19-11-10-17(30-4)12-18(19)24/h6-12H,5,13-14H2,1-4H3
InChIKeyCDHYQSSHNXCETE-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.65
Rot. Bonds5

About 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one

3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one (PubChem CID 10159424) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
PubChem CID10159424
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one
SMILESCCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C23H25ClN4O2/c1-5-20-25-22-21(27(20)13-16-9-7-6-8-15(16)2)23(29)26(3)14-28(22)19-11-10-17(30-4)12-18(19)24/h6-12H,5,13-14H2,1-4H3
InChIKeyCDHYQSSHNXCETE-UHFFFAOYSA-N
XLogP4.65
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

HC-070
CID 85473309
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
3-(2-Chloro-4-methoxy-phenyl)-7-(1-cyclopropyl-propyl)-8-ethyl-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10111759
3-(2-Chloro-4-methoxy-phenyl)-8-ethyl-1-methyl-7-(1-propyl-butyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10136833
7-Benzyloxymethyl-3-(2,4-dichloro-phenyl)-8-ethyl-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10160760
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
N-[4-[7-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopurin-8-yl]phenyl]acetamide
CID 45277178
9-(4-methoxyphenyl)-1,7-dimethyl-3-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 663525
9-(4-methoxyphenyl)-1-methyl-3-phenethyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 664178
7-[(2-Chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1271697

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one (CID 10159424) is 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one is CCc1nc2c(n1Cc1ccccc1C)C(=O)N(C)CN2c1ccc(OC)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
The InChIKey is CDHYQSSHNXCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-5-20-25-22-21(27(20)13-16-9-7-6-8-15(16)2)23(29)26(3)14-28(22)19-11-10-17(30-4)12-18(19)24/h6-12H,5,13-14H2,1-4H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one?
3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one has a molecular weight of 424.93 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-1-methyl-7-[(2-methylphenyl)methyl]-2H-purin-6-one is sourced from PubChem (CID 10159424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).