4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate

C13H16N4O2 — CID 6984738

IUPAC4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate
SMILESC[NH+](C)CCNc1ncnc2cccc(C(=O)[O-])c12
InChIInChI=1S/C13H16N4O2/c1-17(2)7-6-14-12-11-9(13(18)19)4-3-5-10(11)15-8-16-12/h3-5,8H,6-7H2,1-2H3,(H,18,19)(H,14,15,16)
InChIKeyFWZUKVQHCKSDGW-UHFFFAOYSA-N
MW260.30 g/mol
LogP-1.45
Rot. Bonds5

About 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate

4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate (PubChem CID 6984738) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate.

Molecular Properties

Compound Name4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate
PubChem CID6984738
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate
SMILESC[NH+](C)CCNc1ncnc2cccc(C(=O)[O-])c12
InChIInChI=1S/C13H16N4O2/c1-17(2)7-6-14-12-11-9(13(18)19)4-3-5-10(11)15-8-16-12/h3-5,8H,6-7H2,1-2H3,(H,18,19)(H,14,15,16)
InChIKeyFWZUKVQHCKSDGW-UHFFFAOYSA-N
XLogP-1.45
TPSA82.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(dimethylamino)butylamino]quinazoline-5-carboxylic acid;hydrochloride
CID 20982537
4-(2-pyridin-4-ylethylamino)quinazoline-5-carboxylic acid
CID 1414043
4-(pyridin-3-ylmethylamino)quinazoline-5-carboxylic acid;hydrochloride
CID 20982511
2-(propylamino)pyridine-3-carboxylate
CID 22068597
5-methyl-N-pentylquinazolin-4-amine
CID 25175828
N'-benzyl-N-(5-fluoroquinazolin-4-yl)-N'-methylpropane-1,3-diamine
CID 55855511
4-[2-[(5-methylquinazolin-4-yl)amino]ethyl]benzene-1,2-diol
CID 133349192
2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
CID 42252513
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
dimethyl-[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]azanium
CID 6953713
2-methyl-4-(quinazolin-4-ylamino)butanoic acid
CID 80539709
N-tert-butyl-3-(quinazolin-4-ylamino)propanamide
CID 115609152

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate?
The IUPAC name of 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate (CID 6984738) is 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate.
What is the SMILES notation for 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate?
The canonical SMILES for 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate is C[NH+](C)CCNc1ncnc2cccc(C(=O)[O-])c12.
What is the InChIKey of 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate?
The InChIKey is FWZUKVQHCKSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17(2)7-6-14-12-11-9(13(18)19)4-3-5-10(11)15-8-16-12/h3-5,8H,6-7H2,1-2H3,(H,18,19)(H,14,15,16).
What are the key properties of 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate?
4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate has a molecular weight of 260.30 g/mol, XLogP of -1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylazaniumyl)ethylamino]quinazoline-5-carboxylate is sourced from PubChem (CID 6984738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).