2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate

C12H13N3O3 — CID 135743720

IUPAC2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCC[NH2+]Cc1nc2cc(C(=O)[O-])ccc2c(=O)[nH]1
InChIInChI=1S/C12H13N3O3/c1-2-13-6-10-14-9-5-7(12(17)18)3-4-8(9)11(16)15-10/h3-5,13H,2,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyAVKWNZPYOANQBT-UHFFFAOYSA-N
MW247.25 g/mol
LogP-1.63
Rot. Bonds4

About 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate

2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135743720) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Name2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135743720
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCC[NH2+]Cc1nc2cc(C(=O)[O-])ccc2c(=O)[nH]1
InChIInChI=1S/C12H13N3O3/c1-2-13-6-10-14-9-5-7(12(17)18)3-4-8(9)11(16)15-10/h3-5,13H,2,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyAVKWNZPYOANQBT-UHFFFAOYSA-N
XLogP-1.63
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-[2-(methylamino)-2-oxoethyl]azanium
CID 135751172
2-[(Z)-1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135745942
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
2-[(Z)-1-chloro-2-(4-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135847743
2-[(3,4-diethoxyphenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 135833221
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
2-(4-ethylhex-1-en-2-ylsulfanylmethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
CID 138746228
methyl 4-oxo-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135794490
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
7-nitro-2-propyl-3H-quinazolin-4-one
CID 136743498
7-fluoro-2-(methylaminomethyl)-3H-quinazolin-4-one
CID 136661154

Frequently Asked Questions

What is the IUPAC name of 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135743720) is 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate is CC[NH2+]Cc1nc2cc(C(=O)[O-])ccc2c(=O)[nH]1.
What is the InChIKey of 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is AVKWNZPYOANQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-13-6-10-14-9-5-7(12(17)18)3-4-8(9)11(16)15-10/h3-5,13H,2,6H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate?
2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 247.25 g/mol, XLogP of -1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(ethylazaniumyl)methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135743720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).