2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid

C18H18ClN5O4 — CID 73402595

IUPAC2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid
SMILESCC1=CN2C(=NC3C2C(=O)N(Cc2cccc(Cl)c2)C(=O)N3C)N1CC(=O)O
InChIInChI=1S/C18H18ClN5O4/c1-10-7-23-14-15(20-17(23)22(10)9-13(25)26)21(2)18(28)24(16(14)27)8-11-4-3-5-12(19)6-11/h3-7,14-15H,8-9H2,1-2H3,(H,25,26)
InChIKeyGMVDXJZNWZBTRT-UHFFFAOYSA-N
MW403.83 g/mol
LogP1.36
Rot. Bonds4

About 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid

2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid (PubChem CID 73402595) has the molecular formula C18H18ClN5O4 and a molecular weight of 403.83 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid
PubChem CID73402595
Molecular FormulaC18H18ClN5O4
Molecular Weight403.83 g/mol
Exact Mass403.10
IUPAC Name2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid
SMILESCC1=CN2C(=NC3C2C(=O)N(Cc2cccc(Cl)c2)C(=O)N3C)N1CC(=O)O
InChIInChI=1S/C18H18ClN5O4/c1-10-7-23-14-15(20-17(23)22(10)9-13(25)26)21(2)18(28)24(16(14)27)8-11-4-3-5-12(19)6-11/h3-7,14-15H,8-9H2,1-2H3,(H,25,26)
InChIKeyGMVDXJZNWZBTRT-UHFFFAOYSA-N
XLogP1.36
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281618
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 156593150
2-[(3-chlorophenyl)methyl]-6-(3,5-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78375684
methyl 3-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 78369139
6-benzyl-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369230
4,7-dimethyl-2-(2-phenylethyl)-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73326739
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173
benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
CID 73284350
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78372401

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid?
The IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid (CID 73402595) is 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid is CC1=CN2C(=NC3C2C(=O)N(Cc2cccc(Cl)c2)C(=O)N3C)N1CC(=O)O.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid?
The InChIKey is GMVDXJZNWZBTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4/c1-10-7-23-14-15(20-17(23)22(10)9-13(25)26)21(2)18(28)24(16(14)27)8-11-4-3-5-12(19)6-11/h3-7,14-15H,8-9H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid?
2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid has a molecular weight of 403.83 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]acetic acid is sourced from PubChem (CID 73402595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).