3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid

C22H25N3O5 — CID 71682980

IUPAC3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid
SMILESCCCCn1c(CNc2cccc(C(=O)O)c2)nc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C22H25N3O5/c1-4-5-9-25-20(13-23-15-8-6-7-14(10-15)22(27)28)24-17-12-19(30-3)18(29-2)11-16(17)21(25)26/h6-8,10-12,23H,4-5,9,13H2,1-3H3,(H,27,28)
InChIKeyRRTJJPHBJZSHGF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.52
Rot. Bonds9

About 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid

3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid (PubChem CID 71682980) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid
PubChem CID71682980
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid
SMILESCCCCn1c(CNc2cccc(C(=O)O)c2)nc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C22H25N3O5/c1-4-5-9-25-20(13-23-15-8-6-7-14(10-15)22(27)28)24-17-12-19(30-3)18(29-2)11-16(17)21(25)26/h6-8,10-12,23H,4-5,9,13H2,1-3H3,(H,27,28)
InChIKeyRRTJJPHBJZSHGF-UHFFFAOYSA-N
XLogP3.52
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid (CID 71682980) is 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid is CCCCn1c(CNc2cccc(C(=O)O)c2)nc2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid?
The InChIKey is RRTJJPHBJZSHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-5-9-25-20(13-23-15-8-6-7-14(10-15)22(27)28)24-17-12-19(30-3)18(29-2)11-16(17)21(25)26/h6-8,10-12,23H,4-5,9,13H2,1-3H3,(H,27,28).
What are the key properties of 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid?
3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid has a molecular weight of 411.46 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 71682980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).