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

C17H16ClN5O4 — CID 6485050

IUPAC2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
SMILESCc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C
InChIInChI=1S/C17H16ClN5O4/c1-9-10(18)4-3-5-11(9)21-6-7-22-13-14(19-16(21)22)20(2)17(27)23(15(13)26)8-12(24)25/h3-5H,6-8H2,1-2H3,(H,24,25)
InChIKeyXPVFPSRQUOFSPF-UHFFFAOYSA-N
MW389.80 g/mol
LogP1.09
Rot. Bonds3

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

2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid (PubChem CID 6485050) has the molecular formula C17H16ClN5O4 and a molecular weight of 389.80 g/mol. Its IUPAC name is 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
PubChem CID6485050
Molecular FormulaC17H16ClN5O4
Molecular Weight389.80 g/mol
Exact Mass389.09
IUPAC Name2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
SMILESCc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C
InChIInChI=1S/C17H16ClN5O4/c1-9-10(18)4-3-5-11(9)21-6-7-22-13-14(19-16(21)22)20(2)17(27)23(15(13)26)8-12(24)25/h3-5H,6-8H2,1-2H3,(H,24,25)
InChIKeyXPVFPSRQUOFSPF-UHFFFAOYSA-N
XLogP1.09
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid?
The IUPAC name of 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid (CID 6485050) is 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid?
The canonical SMILES for 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid is Cc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C.
What is the InChIKey of 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid?
The InChIKey is XPVFPSRQUOFSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4/c1-9-10(18)4-3-5-11(9)21-6-7-22-13-14(19-16(21)22)20(2)17(27)23(15(13)26)8-12(24)25/h3-5H,6-8H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid?
2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid has a molecular weight of 389.80 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid is sourced from PubChem (CID 6485050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).