4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid

C14H17N3O3 — CID 83022728

IUPAC4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid
SMILESCN(C)n1c(CCCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C14H17N3O3/c1-16(2)17-12(8-5-9-13(18)19)15-11-7-4-3-6-10(11)14(17)20/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,19)
InChIKeyMWIOUQOHWIBDKH-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.00
Rot. Bonds5

About 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid

4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid (PubChem CID 83022728) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid
PubChem CID83022728
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid
SMILESCN(C)n1c(CCCC(=O)O)nc2ccccc2c1=O
InChIInChI=1S/C14H17N3O3/c1-16(2)17-12(8-5-9-13(18)19)15-11-7-4-3-6-10(11)14(17)20/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,19)
InChIKeyMWIOUQOHWIBDKH-UHFFFAOYSA-N
XLogP1.00
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid?
The IUPAC name of 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid (CID 83022728) is 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid?
The canonical SMILES for 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid is CN(C)n1c(CCCC(=O)O)nc2ccccc2c1=O.
What is the InChIKey of 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid?
The InChIKey is MWIOUQOHWIBDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16(2)17-12(8-5-9-13(18)19)15-11-7-4-3-6-10(11)14(17)20/h3-4,6-7H,5,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid?
4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid has a molecular weight of 275.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-4-oxoquinazolin-2-yl]butanoic acid is sourced from PubChem (CID 83022728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).