3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid

C25H26ClN3O4 — CID 171568606

IUPAC3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCNC1CCc2nc(C)n(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c2C1
InChIInChI=1S/C25H26ClN3O4/c1-15-28-22-8-7-19(27-2)14-21(22)24(30)29(15)10-11-33-23-9-6-18(26)13-20(23)16-4-3-5-17(12-16)25(31)32/h3-6,9,12-13,19,27H,7-8,10-11,14H2,1-2H3,(H,31,32)
InChIKeyOPXFIVXCPOQZQS-UHFFFAOYSA-N
MW467.95 g/mol
LogP3.73
Rot. Bonds7

About 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid (PubChem CID 171568606) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid
PubChem CID171568606
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid
SMILESCNC1CCc2nc(C)n(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c2C1
InChIInChI=1S/C25H26ClN3O4/c1-15-28-22-8-7-19(27-2)14-21(22)24(30)29(15)10-11-33-23-9-6-18(26)13-20(23)16-4-3-5-17(12-16)25(31)32/h3-6,9,12-13,19,27H,7-8,10-11,14H2,1-2H3,(H,31,32)
InChIKeyOPXFIVXCPOQZQS-UHFFFAOYSA-N
XLogP3.73
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid (CID 171568606) is 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid is CNC1CCc2nc(C)n(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c2C1.
What is the InChIKey of 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid?
The InChIKey is OPXFIVXCPOQZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-15-28-22-8-7-19(27-2)14-21(22)24(30)29(15)10-11-33-23-9-6-18(26)13-20(23)16-4-3-5-17(12-16)25(31)32/h3-6,9,12-13,19,27H,7-8,10-11,14H2,1-2H3,(H,31,32).
What are the key properties of 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid?
3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid has a molecular weight of 467.95 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 171568606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).