3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one

C22H31ClN4O2 — CID 10136833

IUPAC3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
SMILESCCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C22H31ClN4O2/c1-6-9-15(10-7-2)27-19(8-3)24-21-20(27)22(28)25(4)14-26(21)18-12-11-16(29-5)13-17(18)23/h11-13,15H,6-10,14H2,1-5H3
InChIKeyGEYTYQVIVZOMQN-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.43
Rot. Bonds8

About 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one

3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one (PubChem CID 10136833) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
PubChem CID10136833
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one
SMILESCCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(OC)cc1Cl
InChIInChI=1S/C22H31ClN4O2/c1-6-9-15(10-7-2)27-19(8-3)24-21-20(27)22(28)25(4)14-26(21)18-12-11-16(29-5)13-17(18)23/h11-13,15H,6-10,14H2,1-5H3
InChIKeyGEYTYQVIVZOMQN-UHFFFAOYSA-N
XLogP5.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-Methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 663594
7-(2-Ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 664997
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 1091990
8-(4-chlorophenoxy)-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1267855
8-[[4-(4-Methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3164093
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-(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
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-1,3-dimethyl-7-(3-oxobutan-2-yl)-1H-purine-2,6(3H,7H)-dione
CID 2990290
8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-3-methyl-7-(2-oxopropyl)-1H-purine-2,6(3H,7H)-dione
CID 4908681
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-3-methyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 4912077
2-[3-butyl-8-(hydroxymethyl)-2,6-dioxo-7-propylpurin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 5138677

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one (CID 10136833) is 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one is CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(OC)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
The InChIKey is GEYTYQVIVZOMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-6-9-15(10-7-2)27-19(8-3)24-21-20(27)22(28)25(4)14-26(21)18-12-11-16(29-5)13-17(18)23/h11-13,15H,6-10,14H2,1-5H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one?
3-(2-chloro-4-methoxyphenyl)-8-ethyl-7-heptan-4-yl-1-methyl-2H-purin-6-one has a molecular weight of 418.97 g/mol, XLogP of 5.43, 8 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-7-heptan-4-yl-1-methyl-2H-purin-6-one is sourced from PubChem (CID 10136833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).