2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C13H16N2O4 — CID 146250630

IUPAC2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCOC(=O)CCc1ncc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C13H16N2O4/c1-19-12(16)5-4-11-14-7-9-6-8(13(17)18)2-3-10(9)15-11/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyYIGDJRHBQNYIFI-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.77
Rot. Bonds4

About 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 146250630) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID146250630
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCOC(=O)CCc1ncc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C13H16N2O4/c1-19-12(16)5-4-11-14-7-9-6-8(13(17)18)2-3-10(9)15-11/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyYIGDJRHBQNYIFI-UHFFFAOYSA-N
XLogP0.77
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 146250630) is 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is COC(=O)CCc1ncc2c(n1)CCC(C(=O)O)C2.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is YIGDJRHBQNYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-12(16)5-4-11-14-7-9-6-8(13(17)18)2-3-10(9)15-11/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 146250630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).