2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid

C16H14ClN5O4 — CID 6485048

IUPAC2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
SMILESCn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5O4/c1-19-13-12(14(25)22(16(19)26)8-11(23)24)21-7-6-20(15(21)18-13)10-4-2-9(17)3-5-10/h2-5H,6-8H2,1H3,(H,23,24)
InChIKeyHLVLHYIRAYSJEB-UHFFFAOYSA-N
MW375.77 g/mol
LogP0.79
Rot. Bonds3

About 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid

2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid (PubChem CID 6485048) has the molecular formula C16H14ClN5O4 and a molecular weight of 375.77 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
PubChem CID6485048
Molecular FormulaC16H14ClN5O4
Molecular Weight375.77 g/mol
Exact Mass375.07
IUPAC Name2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
SMILESCn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5O4/c1-19-13-12(14(25)22(16(19)26)8-11(23)24)21-7-6-20(15(21)18-13)10-4-2-9(17)3-5-10/h2-5H,6-8H2,1H3,(H,23,24)
InChIKeyHLVLHYIRAYSJEB-UHFFFAOYSA-N
XLogP0.79
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-(4-chlorophenyl)-4-methyl-2-(3-phenylpropyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5001791
6-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44894164
9-(4-chlorophenyl)-3-ethyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3846804
9-(4-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7151435
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
2-[(4-chlorophenyl)methyl]-6-(3,4-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5074770
6-(4-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4890261
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401
2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide
CID 7585916
4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4859914
benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 44893780
2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6341924

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid?
The IUPAC name of 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid (CID 6485048) is 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid?
The canonical SMILES for 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid is Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCN1c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid?
The InChIKey is HLVLHYIRAYSJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O4/c1-19-13-12(14(25)22(16(19)26)8-11(23)24)21-7-6-20(15(21)18-13)10-4-2-9(17)3-5-10/h2-5H,6-8H2,1H3,(H,23,24).
What are the key properties of 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid?
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid has a molecular weight of 375.77 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid is sourced from PubChem (CID 6485048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).