[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C18H16ClN3O3 — CID 135780448

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c(Cl)n1
InChIInChI=1S/C18H16ClN3O3/c1-9-8-10(2)20-15(19)14(9)18(24)25-11(3)16-21-13-7-5-4-6-12(13)17(23)22-16/h4-8,11H,1-3H3,(H,21,22,23)/t11-/m0/s1
InChIKeyUXORUXRFEKMOPD-NSHDSACASA-N
MW357.80 g/mol
LogP3.51
Rot. Bonds3

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 135780448) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID135780448
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c(Cl)n1
InChIInChI=1S/C18H16ClN3O3/c1-9-8-10(2)20-15(19)14(9)18(24)25-11(3)16-21-13-7-5-4-6-12(13)17(23)22-16/h4-8,11H,1-3H3,(H,21,22,23)/t11-/m0/s1
InChIKeyUXORUXRFEKMOPD-NSHDSACASA-N
XLogP3.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate 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

[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-chlorothiophene-2-carboxylate
CID 135831337
1-(4-oxo-3H-quinazolin-2-yl)ethyl 5-methylthiophene-2-carboxylate
CID 135665500
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
1-(4-oxo-3H-quinazolin-2-yl)ethyl quinoline-2-carboxylate
CID 135881200
1-(4-oxo-3H-quinazolin-2-yl)ethyl 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 135928214
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 135720306

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 135780448) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)c(Cl)n1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is UXORUXRFEKMOPD-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-9-8-10(2)20-15(19)14(9)18(24)25-11(3)16-21-13-7-5-4-6-12(13)17(23)22-16/h4-8,11H,1-3H3,(H,21,22,23)/t11-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 357.80 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 135780448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).