3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one

C19H24Cl2N4O — CID 10157505

IUPAC3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one
SMILESCCCC(C)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H24Cl2N4O/c1-5-7-12(3)25-16(6-2)22-18-17(25)19(26)23(4)11-24(18)15-9-8-13(20)10-14(15)21/h8-10,12H,5-7,11H2,1-4H3
InChIKeyPRNVMVMYXWIMLO-UHFFFAOYSA-N
MW395.33 g/mol
LogP5.29
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one

3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one (PubChem CID 10157505) has the molecular formula C19H24Cl2N4O and a molecular weight of 395.33 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one
PubChem CID10157505
Molecular FormulaC19H24Cl2N4O
Molecular Weight395.33 g/mol
Exact Mass394.13
IUPAC Name3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one
SMILESCCCC(C)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H24Cl2N4O/c1-5-7-12(3)25-16(6-2)22-18-17(25)19(26)23(4)11-24(18)15-9-8-13(20)10-14(15)21/h8-10,12H,5-7,11H2,1-4H3
InChIKeyPRNVMVMYXWIMLO-UHFFFAOYSA-N
XLogP5.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Arofylline
CID 166553
Kmup 1
CID 10453764
7-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724635
8-[4-(3-Chlorophenyl)piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 663057
8-[4-(3-Chlorophenyl)piperazin-1-yl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 663089
3-(2,4-Dichloro-phenyl)-8-ethyl-7-(1-ethyl-propyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 9800812
3-(2-Chloro-4-isopropyl-phenyl)-8-ethyl-7-(1-ethyl-2-methyl-propyl)-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10112643
3-(2,4-Dichloro-phenyl)-7-dicyclopropylmethyl-8-ethyl-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10112776
3-(2-Chloro-4-isopropyl-phenyl)-8-ethyl-1-methyl-7-(1-propyl-butyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10113560
3-(2,4-Dichloro-phenyl)-8-ethyl-1-methyl-7-(1-propyl-butyl)-3,7-dihydro-purine-2,6-dione
CID 10127304
3-(2,4-Dichloro-phenyl)-8-ethyl-1-methyl-7-(2-methyl-benzyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10137474
3-(2,4-Dichloro-phenyl)-2,8-diethyl-1-methyl-7-(1-propyl-butyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10161139

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one (CID 10157505) is 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one is CCCC(C)n1c(CC)nc2c1C(=O)N(C)CN2c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one?
The InChIKey is PRNVMVMYXWIMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4O/c1-5-7-12(3)25-16(6-2)22-18-17(25)19(26)23(4)11-24(18)15-9-8-13(20)10-14(15)21/h8-10,12H,5-7,11H2,1-4H3.
What are the key properties of 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one?
3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one has a molecular weight of 395.33 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-pentan-2-yl-2H-purin-6-one is sourced from PubChem (CID 10157505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).