6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C18H20ClN5O3 — CID 16813360

IUPAC6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C18H20ClN5O3/c1-11-4-5-12(10-13(11)19)22-6-7-23-14-15(20-17(22)23)21(2)18(26)24(16(14)25)8-9-27-3/h4-5,10H,6-9H2,1-3H3
InChIKeyZCEHGUAQOOSXLN-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.66
Rot. Bonds4

About 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 16813360) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID16813360
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C18H20ClN5O3/c1-11-4-5-12(10-13(11)19)22-6-7-23-14-15(20-17(22)23)21(2)18(26)24(16(14)25)8-9-27-3/h4-5,10H,6-9H2,1-3H3
InChIKeyZCEHGUAQOOSXLN-UHFFFAOYSA-N
XLogP1.66
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-chlorophenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885896
9-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 5151884
6-(3-chloro-4-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589917
9-(3-chloro-4-methylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41366273
2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5074770
3-[(E)-but-2-enyl]-9-(3-chloro-4-methylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 44903828
9-(3-chloro-4-methoxyphenyl)-3-(2-ethoxyethyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16811666
6-(3,4-dimethylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3610074
9-(3,4-dimethylphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3702927
(7S)-9-(3,5-dimethylphenyl)-3-(2-methoxyethyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 25417049
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
9-(3,4-dimethylphenyl)-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3383441

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 16813360) is 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is COCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZCEHGUAQOOSXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-11-4-5-12(10-13(11)19)22-6-7-23-14-15(20-17(22)23)21(2)18(26)24(16(14)25)8-9-27-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 389.84 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)-2-(2-methoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16813360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).