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

C14H20N2O2 — CID 81423558

IUPAC2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCC(C)CCc1ncc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C14H20N2O2/c1-9(2)3-6-13-15-8-11-7-10(14(17)18)4-5-12(11)16-13/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyUIMNJVMZSZQNMB-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.25
Rot. Bonds4

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

2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81423558) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81423558
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCC(C)CCc1ncc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C14H20N2O2/c1-9(2)3-6-13-15-8-11-7-10(14(17)18)4-5-12(11)16-13/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyUIMNJVMZSZQNMB-UHFFFAOYSA-N
XLogP2.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81423558) is 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is CC(C)CCc1ncc2c(n1)CCC(C(=O)O)C2.
What is the InChIKey of 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is UIMNJVMZSZQNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9(2)3-6-13-15-8-11-7-10(14(17)18)4-5-12(11)16-13/h8-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81423558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).