3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid

C19H18Cl2N4O4 — CID 129249996

About 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid

3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid (PubChem CID 129249996) has the molecular formula C19H18Cl2N4O4 and a molecular weight of 437.28 g/mol. Its IUPAC name is 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 129249996
• Molecular Formula: C19H18Cl2N4O4
• Molecular Weight: 437.28 g/mol
• Exact Mass: 436.07
• IUPAC Name: 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid
• SMILES: Cn1c(C2CC(C(=O)O)C2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
• InChI: InChI=1S/C19H18Cl2N4O4/c1-23-14-16(22-15(23)10-6-11(7-10)18(27)28)24(2)19(29)25(17(14)26)8-9-3-4-12(20)13(21)5-9/h3-5,10-11H,6-8H2,1-2H3,(H,27,28)
• InChIKey: MLAXAJZLHFLVPO-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 99.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.28
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid (CID 129249996) is 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid is Cn1c(C2CC(C(=O)O)C2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.

What is the InChIKey of 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid?

The InChIKey is MLAXAJZLHFLVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O4/c1-23-14-16(22-15(23)10-6-11(7-10)18(27)28)24(2)19(29)25(17(14)26)8-9-3-4-12(20)13(21)5-9/h3-5,10-11H,6-8H2,1-2H3,(H,27,28).

What are the key properties of 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid?

3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid has a molecular weight of 437.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 129249996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).