4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid

C25H18N2O4 — CID 10223270

IUPAC4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C25H18N2O4/c1-26-22-14-11-18(8-7-17-5-3-2-4-6-17)15-21(22)23(28)27(25(26)31)16-19-9-12-20(13-10-19)24(29)30/h2-6,9-15H,16H2,1H3,(H,29,30)
InChIKeyQQKVWHSHKQNMLP-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.85
Rot. Bonds3

About 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid

4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid (PubChem CID 10223270) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
PubChem CID10223270
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C25H18N2O4/c1-26-22-14-11-18(8-7-17-5-3-2-4-6-17)15-21(22)23(28)27(25(26)31)16-19-9-12-20(13-10-19)24(29)30/h2-6,9-15H,16H2,1H3,(H,29,30)
InChIKeyQQKVWHSHKQNMLP-UHFFFAOYSA-N
XLogP2.85
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid (CID 10223270) is 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid is Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)c2cc(C#Cc3ccccc3)ccc21.
What is the InChIKey of 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid?
The InChIKey is QQKVWHSHKQNMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c1-26-22-14-11-18(8-7-17-5-3-2-4-6-17)15-21(22)23(28)27(25(26)31)16-19-9-12-20(13-10-19)24(29)30/h2-6,9-15H,16H2,1H3,(H,29,30).
What are the key properties of 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid?
4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid has a molecular weight of 410.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 10223270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).