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

C16H14ClN5O3 — CID 4971517

IUPAC6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(Cl)cc1-n1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C16H14ClN5O3/c1-8-7-21-12-13(20(2)16(24)19-14(12)23)18-15(21)22(8)10-6-9(17)4-5-11(10)25-3/h4-7H,1-3H3,(H,19,23,24)
InChIKeyJIZTWYSCOZVQDK-UHFFFAOYSA-N
MW359.77 g/mol
LogP1.64
Rot. Bonds2

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

6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4971517) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4971517
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(Cl)cc1-n1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C16H14ClN5O3/c1-8-7-21-12-13(20(2)16(24)19-14(12)23)18-15(21)22(8)10-6-9(17)4-5-11(10)25-3/h4-7H,1-3H3,(H,19,23,24)
InChIKeyJIZTWYSCOZVQDK-UHFFFAOYSA-N
XLogP1.64
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 4971517) is 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccc(Cl)cc1-n1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JIZTWYSCOZVQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-8-7-21-12-13(20(2)16(24)19-14(12)23)18-15(21)22(8)10-6-9(17)4-5-11(10)25-3/h4-7H,1-3H3,(H,19,23,24).
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 359.77 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4971517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).