6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

C24H22ClN5O4 — CID 82018390

IUPAC6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12
InChIInChI=1S/C24H22ClN5O4/c1-27-21-20(22(32)28(24(27)33)11-6-12-31)29-14-18(15-7-4-3-5-8-15)30(23(29)26-21)17-13-16(25)9-10-19(17)34-2/h3-5,7-10,13-14,31H,6,11-12H2,1-2H3
InChIKeyATMBGUDROCTCDX-UHFFFAOYSA-N
MW479.92 g/mol
LogP2.85
Rot. Bonds6

About 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 82018390) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID82018390
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Name6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12
InChIInChI=1S/C24H22ClN5O4/c1-27-21-20(22(32)28(24(27)33)11-6-12-31)29-14-18(15-7-4-3-5-8-15)30(23(29)26-21)17-13-16(25)9-10-19(17)34-2/h3-5,7-10,13-14,31H,6,11-12H2,1-2H3
InChIKeyATMBGUDROCTCDX-UHFFFAOYSA-N
XLogP2.85
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 44895873
2-(3-hydroxypropyl)-6-(3-methoxyphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623811
6-(2,5-dimethoxyphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16615754
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623930
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623963
6-(2,4-dimethoxyphenyl)-2-ethyl-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623688
6-(2,4-dimethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623625
6-(5-chloro-2-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615260
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6463028
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389
6-(2,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626590

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 82018390) is 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is COc1ccc(Cl)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ATMBGUDROCTCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-27-21-20(22(32)28(24(27)33)11-6-12-31)29-14-18(15-7-4-3-5-8-15)30(23(29)26-21)17-13-16(25)9-10-19(17)34-2/h3-5,7-10,13-14,31H,6,11-12H2,1-2H3.
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 479.92 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 82018390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).