2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C17H18N2O2 — CID 81424400

IUPAC2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCCc1ccc(-c2ncc3c(n2)CCC(C(=O)O)C3)cc1
InChIInChI=1S/C17H18N2O2/c1-2-11-3-5-12(6-4-11)16-18-10-14-9-13(17(20)21)7-8-15(14)19-16/h3-6,10,13H,2,7-9H2,1H3,(H,20,21)
InChIKeyGPDKUECBXHEQBV-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.90
Rot. Bonds3

About 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81424400) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81424400
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCCc1ccc(-c2ncc3c(n2)CCC(C(=O)O)C3)cc1
InChIInChI=1S/C17H18N2O2/c1-2-11-3-5-12(6-4-11)16-18-10-14-9-13(17(20)21)7-8-15(14)19-16/h3-6,10,13H,2,7-9H2,1H3,(H,20,21)
InChIKeyGPDKUECBXHEQBV-UHFFFAOYSA-N
XLogP2.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81424400) is 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is CCc1ccc(-c2ncc3c(n2)CCC(C(=O)O)C3)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is GPDKUECBXHEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-11-3-5-12(6-4-11)16-18-10-14-9-13(17(20)21)7-8-15(14)19-16/h3-6,10,13H,2,7-9H2,1H3,(H,20,21).
What are the key properties of 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81424400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).