7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one

C19H25ClN4O4 — CID 129112527

IUPAC7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one
SMILESCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(OC)N2C
InChIInChI=1S/C19H25ClN4O4/c1-4-28-18-21-16-15(24(18)12-13-6-8-14(20)9-7-13)17(26)23(10-5-11-25)19(27-3)22(16)2/h6-9,19,25H,4-5,10-12H2,1-3H3
InChIKeyJZTLCWLUGFRUKO-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.19
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one

7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one (PubChem CID 129112527) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one
PubChem CID129112527
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one
SMILESCCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(OC)N2C
InChIInChI=1S/C19H25ClN4O4/c1-4-28-18-21-16-15(24(18)12-13-6-8-14(20)9-7-13)17(26)23(10-5-11-25)19(27-3)22(16)2/h6-9,19,25H,4-5,10-12H2,1-3H3
InChIKeyJZTLCWLUGFRUKO-UHFFFAOYSA-N
XLogP2.19
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one with MolForge

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Related Compounds

Bamifylline
CID 16229
8-(3-Chlorostyryl)caffeine
CID 5353365
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-(4-Chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 323305
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-7-propyl-3,7-dihydro-purine-2,6-dione
CID 651947
8-(2-Methoxyethoxy)-1,3-dimethyl-7-(2-PH-ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 654020
8-(2-Ethoxyethoxy)-1,3-dimethyl-7-(2-PH-ethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 655383
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 662859
8-((2-HO-ET)Amino)-1,3-DI-ME-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2962706
8-[(dibenzylamino)methyl]-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3699796
7-(4-CL-Benzyl)-8-((2-HO-ET)amino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3139403

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one (CID 129112527) is 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one is CCOc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(OC)N2C.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one?
The InChIKey is JZTLCWLUGFRUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O4/c1-4-28-18-21-16-15(24(18)12-13-6-8-14(20)9-7-13)17(26)23(10-5-11-25)19(27-3)22(16)2/h6-9,19,25H,4-5,10-12H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one?
7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one has a molecular weight of 408.89 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-ethoxy-1-(3-hydroxypropyl)-2-methoxy-3-methyl-2H-purin-6-one is sourced from PubChem (CID 129112527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).