6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C20H22ClN5O3 — CID 4899655

IUPAC6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H22ClN5O3/c1-11-6-7-14(21)10-15(11)25-12(2)13(3)26-16-17(22-19(25)26)23(4)20(28)24(18(16)27)8-9-29-5/h6-7,10H,8-9H2,1-5H3
InChIKeyFTDRWXLVZMHYAK-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.36
Rot. Bonds4

About 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4899655) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4899655
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOCCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H22ClN5O3/c1-11-6-7-14(21)10-15(11)25-12(2)13(3)26-16-17(22-19(25)26)23(4)20(28)24(18(16)27)8-9-29-5/h6-7,10H,8-9H2,1-5H3
InChIKeyFTDRWXLVZMHYAK-UHFFFAOYSA-N
XLogP2.36
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 4899655) is 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is COCCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is FTDRWXLVZMHYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-11-6-7-14(21)10-15(11)25-12(2)13(3)26-16-17(22-19(25)26)23(4)20(28)24(18(16)27)8-9-29-5/h6-7,10H,8-9H2,1-5H3.
What are the key properties of 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 415.88 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4899655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).