2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one

C14H19N3O — CID 135726942

IUPAC2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
SMILESCC[C@@H](C)N[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H19N3O/c1-4-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17-13/h5-10,15H,4H2,1-3H3,(H,16,17,18)/t9-,10+/m1/s1
InChIKeyLTFBJFNCFLHXOI-ZJUUUORDSA-N
MW245.33 g/mol
LogP2.37
Rot. Bonds4

About 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one

2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135726942) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID135726942
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
SMILESCC[C@@H](C)N[C@@H](C)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H19N3O/c1-4-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17-13/h5-10,15H,4H2,1-3H3,(H,16,17,18)/t9-,10+/m1/s1
InChIKeyLTFBJFNCFLHXOI-ZJUUUORDSA-N
XLogP2.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-(propan-2-ylamino)propyl]-3H-quinazolin-4-one
CID 135800866
2-[(1R)-1-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 136857265
2-[(1R)-1-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 136857266
2-[1-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137303959
2-[(1R)-1-[[(1R)-1-(furan-2-yl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751357
N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]formamide
CID 137132952
2-[(1S)-1-(2-phenylethylamino)ethyl]-3H-quinazolin-4-one
CID 135737118
2-[(1R)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751381
2-[(1R)-1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767554
2-[(1S)-1-[[(S)-(4-methylphenyl)-phenylmethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809538
2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751377
2-[(1R)-1-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767552

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one (CID 135726942) is 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one is CC[C@@H](C)N[C@@H](C)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is LTFBJFNCFLHXOI-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17-13/h5-10,15H,4H2,1-3H3,(H,16,17,18)/t9-,10+/m1/s1.
What are the key properties of 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 245.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135726942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).