4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride

C15H21ClN4O2 — CID 20982537

IUPAC4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride
SMILESCN(C)CCCCNc1ncnc2cccc(C(=O)O)c12.Cl
InChIInChI=1S/C15H20N4O2.ClH/c1-19(2)9-4-3-8-16-14-13-11(15(20)21)6-5-7-12(13)17-10-18-14;/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,21)(H,16,17,18);1H
InChIKeyVGXVMZMNIHWGAD-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.50
Rot. Bonds7

About 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride

4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride (PubChem CID 20982537) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride
PubChem CID20982537
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride
SMILESCN(C)CCCCNc1ncnc2cccc(C(=O)O)c12.Cl
InChIInChI=1S/C15H20N4O2.ClH/c1-19(2)9-4-3-8-16-14-13-11(15(20)21)6-5-7-12(13)17-10-18-14;/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,21)(H,16,17,18);1H
InChIKeyVGXVMZMNIHWGAD-UHFFFAOYSA-N
XLogP2.50
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride?
The IUPAC name of 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride (CID 20982537) is 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride is CN(C)CCCCNc1ncnc2cccc(C(=O)O)c12.Cl.
What is the InChIKey of 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride?
The InChIKey is VGXVMZMNIHWGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.ClH/c1-19(2)9-4-3-8-16-14-13-11(15(20)21)6-5-7-12(13)17-10-18-14;/h5-7,10H,3-4,8-9H2,1-2H3,(H,20,21)(H,16,17,18);1H.
What are the key properties of 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride?
4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride has a molecular weight of 324.81 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 20982537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).