2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid

C23H24N4O4 — CID 23517016

IUPAC2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C23H24N4O4/c1-15(2)11-12-25-19-10-6-4-8-17(19)24-20(25)13-26-18-9-5-3-7-16(18)22(30)27(23(26)31)14-21(28)29/h3-10,15H,11-14H2,1-2H3,(H,28,29)
InChIKeyFMZHLGUCVBTGQZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.69
Rot. Bonds7

About 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid

2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid (PubChem CID 23517016) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
PubChem CID23517016
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C23H24N4O4/c1-15(2)11-12-25-19-10-6-4-8-17(19)24-20(25)13-26-18-9-5-3-7-16(18)22(30)27(23(26)31)14-21(28)29/h3-10,15H,11-14H2,1-2H3,(H,28,29)
InChIKeyFMZHLGUCVBTGQZ-UHFFFAOYSA-N
XLogP2.69
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid (CID 23517016) is 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid is CC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c(=O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
The InChIKey is FMZHLGUCVBTGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15(2)11-12-25-19-10-6-4-8-17(19)24-20(25)13-26-18-9-5-3-7-16(18)22(30)27(23(26)31)14-21(28)29/h3-10,15H,11-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid?
2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid has a molecular weight of 420.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 23517016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).