[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium

C13H18N3O+ — CID 6941009

IUPAC[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium
SMILESCCn1c([C@H](C)[NH2+]C)nc2ccccc2c1=O
InChIInChI=1S/C13H17N3O/c1-4-16-12(9(2)14-3)15-11-8-6-5-7-10(11)13(16)17/h5-9,14H,4H2,1-3H3/p+1/t9-/m0/s1
InChIKeyFHMGWBUSNMFWNZ-VIFPVBQESA-O
MW232.31 g/mol
LogP0.67
Rot. Bonds3

About [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium

[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium (PubChem CID 6941009) has the molecular formula C13H18N3O+ and a molecular weight of 232.31 g/mol. Its IUPAC name is [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium
PubChem CID6941009
Molecular FormulaC13H18N3O+
Molecular Weight232.31 g/mol
Exact Mass232.14
IUPAC Name[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium
SMILESCCn1c([C@H](C)[NH2+]C)nc2ccccc2c1=O
InChIInChI=1S/C13H17N3O/c1-4-16-12(9(2)14-3)15-11-8-6-5-7-10(11)13(16)17/h5-9,14H,4H2,1-3H3/p+1/t9-/m0/s1
InChIKeyFHMGWBUSNMFWNZ-VIFPVBQESA-O
XLogP0.67
TPSA51.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl-[(1S)-1-(4-oxo-3-propylquinazolin-2-yl)ethyl]azanium
CID 6941068
3-ethyl-2-[1-(propylamino)ethyl]quinazolin-4-one
CID 5203497
[(1R)-1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-propan-2-ylazanium
CID 6941034
3-ethyl-2-[(1S)-1-(propylamino)propyl]quinazolin-4-one
CID 7301405
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
3-ethyl-2-phenylquinazolin-4-one
CID 12626608
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)butanamide
CID 42711613
3-ethyl-2-(1-piperazin-1-ylpropyl)quinazolin-4-one
CID 3400950
3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769323
2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium?
The IUPAC name of [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium (CID 6941009) is [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium.
What is the SMILES notation for [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium?
The canonical SMILES for [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium is CCn1c([C@H](C)[NH2+]C)nc2ccccc2c1=O.
What is the InChIKey of [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium?
The InChIKey is FHMGWBUSNMFWNZ-VIFPVBQESA-O. The full InChI is InChI=1S/C13H17N3O/c1-4-16-12(9(2)14-3)15-11-8-6-5-7-10(11)13(16)17/h5-9,14H,4H2,1-3H3/p+1/t9-/m0/s1.
What are the key properties of [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium?
[(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium has a molecular weight of 232.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-methylazanium is sourced from PubChem (CID 6941009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).