6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one

C17H15BrClN3O2S — CID 55525202

IUPAC6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCc2ccc(Cl)nc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H15BrClN3O2S/c1-24-7-6-22-16(23)13-8-12(18)3-4-14(13)21-17(22)25-10-11-2-5-15(19)20-9-11/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYDDFLMASOKTEIP-UHFFFAOYSA-N
MW440.75 g/mol
LogP4.15
Rot. Bonds6

About 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one

6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 55525202) has the molecular formula C17H15BrClN3O2S and a molecular weight of 440.75 g/mol. Its IUPAC name is 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID55525202
Molecular FormulaC17H15BrClN3O2S
Molecular Weight440.75 g/mol
Exact Mass438.98
IUPAC Name6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCc2ccc(Cl)nc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H15BrClN3O2S/c1-24-7-6-22-16(23)13-8-12(18)3-4-14(13)21-17(22)25-10-11-2-5-15(19)20-9-11/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYDDFLMASOKTEIP-UHFFFAOYSA-N
XLogP4.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.75
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 38930447
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 31804431
6-bromo-3-(2-methoxyethyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38837613
6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472
6-bromo-3-(2-methoxyethyl)-2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 112785030
6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 25337180
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
2-amino-6-bromo-3-(2-methoxyethyl)quinazolin-4-one
CID 67981775
methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
CID 30215783
6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one
CID 35499550
(2S)-2-[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 8643774

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one (CID 55525202) is 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(SCc2ccc(Cl)nc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is YDDFLMASOKTEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O2S/c1-24-7-6-22-16(23)13-8-12(18)3-4-14(13)21-17(22)25-10-11-2-5-15(19)20-9-11/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one?
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 440.75 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 55525202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).