1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid

C20H16N4O5 — CID 91589765

IUPAC1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid
SMILESCc1noc(-c2ccc(Cn3c(=O)c4cc(C(=O)O)ccc4n(C)c3=O)cc2)n1
InChIInChI=1S/C20H16N4O5/c1-11-21-17(29-22-11)13-5-3-12(4-6-13)10-24-18(25)15-9-14(19(26)27)7-8-16(15)23(2)20(24)28/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyUHWUAJODUJPGHR-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.81
Rot. Bonds4

About 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid

1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid (PubChem CID 91589765) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid
PubChem CID91589765
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid
SMILESCc1noc(-c2ccc(Cn3c(=O)c4cc(C(=O)O)ccc4n(C)c3=O)cc2)n1
InChIInChI=1S/C20H16N4O5/c1-11-21-17(29-22-11)13-5-3-12(4-6-13)10-24-18(25)15-9-14(19(26)27)7-8-16(15)23(2)20(24)28/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyUHWUAJODUJPGHR-UHFFFAOYSA-N
XLogP1.81
TPSA120.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid (CID 91589765) is 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid is Cc1noc(-c2ccc(Cn3c(=O)c4cc(C(=O)O)ccc4n(C)c3=O)cc2)n1.
What is the InChIKey of 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid?
The InChIKey is UHWUAJODUJPGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-11-21-17(29-22-11)13-5-3-12(4-6-13)10-24-18(25)15-9-14(19(26)27)7-8-16(15)23(2)20(24)28/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid?
1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid has a molecular weight of 392.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2,4-dioxoquinazoline-6-carboxylic acid is sourced from PubChem (CID 91589765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).