6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid

C15H17ClN2O2 — CID 165482746

IUPAC6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid
SMILESCCCCCc1nc(C(=O)O)c2cc(Cl)cc(C)c2n1
InChIInChI=1S/C15H17ClN2O2/c1-3-4-5-6-12-17-13-9(2)7-10(16)8-11(13)14(18-12)15(19)20/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyHLZVAPAOZYPDQQ-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.02
Rot. Bonds5

About 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid

6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid (PubChem CID 165482746) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid
PubChem CID165482746
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid
SMILESCCCCCc1nc(C(=O)O)c2cc(Cl)cc(C)c2n1
InChIInChI=1S/C15H17ClN2O2/c1-3-4-5-6-12-17-13-9(2)7-10(16)8-11(13)14(18-12)15(19)20/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyHLZVAPAOZYPDQQ-UHFFFAOYSA-N
XLogP4.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid?
The IUPAC name of 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid (CID 165482746) is 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid is CCCCCc1nc(C(=O)O)c2cc(Cl)cc(C)c2n1.
What is the InChIKey of 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid?
The InChIKey is HLZVAPAOZYPDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-3-4-5-6-12-17-13-9(2)7-10(16)8-11(13)14(18-12)15(19)20/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid?
6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid has a molecular weight of 292.77 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-2-pentylquinazoline-4-carboxylic acid is sourced from PubChem (CID 165482746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).