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

C17H21N5O — CID 137048430

IUPAC2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](N[C@H](C)[C@H](C)n1cccn1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H21N5O/c1-11(13(3)22-10-6-9-18-22)19-12(2)16-20-15-8-5-4-7-14(15)17(23)21-16/h4-13,19H,1-3H3,(H,20,21,23)/t11-,12+,13+/m1/s1
InChIKeyJUZUYYQREVQERG-AGIUHOORSA-N
MW311.39 g/mol
LogP2.42
Rot. Bonds5

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

2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 137048430) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID137048430
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@H](N[C@H](C)[C@H](C)n1cccn1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H21N5O/c1-11(13(3)22-10-6-9-18-22)19-12(2)16-20-15-8-5-4-7-14(15)17(23)21-16/h4-13,19H,1-3H3,(H,20,21,23)/t11-,12+,13+/m1/s1
InChIKeyJUZUYYQREVQERG-AGIUHOORSA-N
XLogP2.42
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137303959
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135726942
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-[(1R)-1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767554
2-[(1R)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751381
2-[(1R)-1-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767552
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-[[(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-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809073

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one (CID 137048430) is 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one is C[C@H](N[C@H](C)[C@H](C)n1cccn1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is JUZUYYQREVQERG-AGIUHOORSA-N. The full InChI is InChI=1S/C17H21N5O/c1-11(13(3)22-10-6-9-18-22)19-12(2)16-20-15-8-5-4-7-14(15)17(23)21-16/h4-13,19H,1-3H3,(H,20,21,23)/t11-,12+,13+/m1/s1.
What are the key properties of 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one?
2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 311.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137048430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).