ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate

C13H15N3O2 — CID 143679644

IUPACethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate
SMILES[H]/N=C(\OCC)c1nc2ccc(CC)cc2c(=O)[nH]1
InChIInChI=1S/C13H15N3O2/c1-3-8-5-6-10-9(7-8)13(17)16-12(15-10)11(14)18-4-2/h5-7,14H,3-4H2,1-2H3,(H,15,16,17)/b14-11-
InChIKeyGHVYRZMHTPBKID-KAMYIIQDSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds3

About ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate

ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate (PubChem CID 143679644) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate.

Molecular Properties

Compound Nameethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate
PubChem CID143679644
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate
SMILES[H]/N=C(\OCC)c1nc2ccc(CC)cc2c(=O)[nH]1
InChIInChI=1S/C13H15N3O2/c1-3-8-5-6-10-9(7-8)13(17)16-12(15-10)11(14)18-4-2/h5-7,14H,3-4H2,1-2H3,(H,15,16,17)/b14-11-
InChIKeyGHVYRZMHTPBKID-KAMYIIQDSA-N
XLogP1.85
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate?
The IUPAC name of ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate (CID 143679644) is ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate.
What is the SMILES notation for ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate?
The canonical SMILES for ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate is [H]/N=C(\OCC)c1nc2ccc(CC)cc2c(=O)[nH]1.
What is the InChIKey of ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate?
The InChIKey is GHVYRZMHTPBKID-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-8-5-6-10-9(7-8)13(17)16-12(15-10)11(14)18-4-2/h5-7,14H,3-4H2,1-2H3,(H,15,16,17)/b14-11-.
What are the key properties of ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate?
ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate has a molecular weight of 245.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-4-oxo-3H-quinazoline-2-carboximidate is sourced from PubChem (CID 143679644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).