[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate

C16H13BrN4O3 — CID 136843458

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate
SMILESC[C@H](OC(=O)c1ccnc(Br)c1N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H13BrN4O3/c1-8(24-16(23)10-6-7-19-13(17)12(10)18)14-20-11-5-3-2-4-9(11)15(22)21-14/h2-8H,18H2,1H3,(H,20,21,22)/t8-/m0/s1
InChIKeyGTCKHMYPGGJTQB-QMMMGPOBSA-N
MW389.21 g/mol
LogP2.58
Rot. Bonds3

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate (PubChem CID 136843458) has the molecular formula C16H13BrN4O3 and a molecular weight of 389.21 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate
PubChem CID136843458
Molecular FormulaC16H13BrN4O3
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate
SMILESC[C@H](OC(=O)c1ccnc(Br)c1N)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H13BrN4O3/c1-8(24-16(23)10-6-7-19-13(17)12(10)18)14-20-11-5-3-2-4-9(11)15(22)21-14/h2-8H,18H2,1H3,(H,20,21,22)/t8-/m0/s1
InChIKeyGTCKHMYPGGJTQB-QMMMGPOBSA-N
XLogP2.58
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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 2-fluorobenzoate
CID 135906623
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 135582951
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 135720306
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 135612269
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 135582910
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 135907225
1-(4-oxo-3H-quinazolin-2-yl)ethyl quinoline-2-carboxylate
CID 135881200
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-hydroxy-4-methoxybenzoate
CID 135744652

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate (CID 136843458) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate is C[C@H](OC(=O)c1ccnc(Br)c1N)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate?
The InChIKey is GTCKHMYPGGJTQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13BrN4O3/c1-8(24-16(23)10-6-7-19-13(17)12(10)18)14-20-11-5-3-2-4-9(11)15(22)21-14/h2-8H,18H2,1H3,(H,20,21,22)/t8-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate has a molecular weight of 389.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-amino-2-bromopyridine-4-carboxylate is sourced from PubChem (CID 136843458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).