5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate

C17H21BrClN3O4 — CID 154701146

IUPAC5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OCCCCCn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C17H21BrClN3O4/c1-10(23)15(20)17(25)26-6-4-2-3-5-22-9-21-14-8-12(18)13(19)7-11(14)16(22)24/h7-10,15,23H,2-6,20H2,1H3/t10-,15+/m1/s1
InChIKeySTFFHZKFSKKMRC-BMIGLBTASA-N
MW446.73 g/mol
LogP2.23
Rot. Bonds8

About 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate

5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate (PubChem CID 154701146) has the molecular formula C17H21BrClN3O4 and a molecular weight of 446.73 g/mol. Its IUPAC name is 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Name5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate
PubChem CID154701146
Molecular FormulaC17H21BrClN3O4
Molecular Weight446.73 g/mol
Exact Mass445.04
IUPAC Name5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OCCCCCn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C17H21BrClN3O4/c1-10(23)15(20)17(25)26-6-4-2-3-5-22-9-21-14-8-12(18)13(19)7-11(14)16(22)24/h7-10,15,23H,2-6,20H2,1H3/t10-,15+/m1/s1
InChIKeySTFFHZKFSKKMRC-BMIGLBTASA-N
XLogP2.23
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-chloro-3-(2-oxopropyl)quinazolin-4-one
CID 143941840
7-bromo-6-chloro-3-(2-trimethylsilyloxyprop-2-enyl)quinazolin-4-one
CID 168812265
methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate
CID 166036290
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 58482421
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 177256978
benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate
CID 170387977
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419
3-(4-oxoquinazolin-3-yl)propyl 4-chlorobenzoate
CID 30338391
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
CID 169118331

Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate?
The IUPAC name of 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate (CID 154701146) is 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate.
What is the SMILES notation for 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate?
The canonical SMILES for 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate is C[C@@H](O)[C@H](N)C(=O)OCCCCCn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate?
The InChIKey is STFFHZKFSKKMRC-BMIGLBTASA-N. The full InChI is InChI=1S/C17H21BrClN3O4/c1-10(23)15(20)17(25)26-6-4-2-3-5-22-9-21-14-8-12(18)13(19)7-11(14)16(22)24/h7-10,15,23H,2-6,20H2,1H3/t10-,15+/m1/s1.
What are the key properties of 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate?
5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate has a molecular weight of 446.73 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate is sourced from PubChem (CID 154701146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).