6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one

C19H20BrN3O2S — CID 25337180

IUPAC6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
SMILESCCOCCCn1c(SCc2cccnc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H20BrN3O2S/c1-2-25-10-4-9-23-18(24)16-11-15(20)6-7-17(16)22-19(23)26-13-14-5-3-8-21-12-14/h3,5-8,11-12H,2,4,9-10,13H2,1H3
InChIKeyRTFBRZYWGLSGRM-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.27
Rot. Bonds8

About 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one

6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one (PubChem CID 25337180) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
PubChem CID25337180
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
SMILESCCOCCCn1c(SCc2cccnc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H20BrN3O2S/c1-2-25-10-4-9-23-18(24)16-11-15(20)6-7-17(16)22-19(23)26-13-14-5-3-8-21-12-14/h3,5-8,11-12H,2,4,9-10,13H2,1H3
InChIKeyRTFBRZYWGLSGRM-UHFFFAOYSA-N
XLogP4.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[6-bromo-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzoate
CID 30215783
2-benzylsulfanyl-7-chloro-3-(3-ethoxypropyl)quinazolin-4-one
CID 55357472
6-bromo-3-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 24577737
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 38930447
6-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 55525202
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
3-[[6-bromo-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 32864447
6-bromo-2-(2-ethoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 7876774
6-bromo-3-[3-[4-[(4-methoxyphenyl)methyl]-4-methylpiperazin-4-ium-1-yl]propyl]-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one bromide
CID 159931759
2-[(3-bromophenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 18082029
2-[(3-bromophenyl)methylsulfanyl]-3-(3,3-diethoxypropyl)quinazolin-4-one
CID 2190746
6-bromo-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 60585759

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The IUPAC name of 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one (CID 25337180) is 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one is CCOCCCn1c(SCc2cccnc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
The InChIKey is RTFBRZYWGLSGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-2-25-10-4-9-23-18(24)16-11-15(20)6-7-17(16)22-19(23)26-13-14-5-3-8-21-12-14/h3,5-8,11-12H,2,4,9-10,13H2,1H3.
What are the key properties of 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one?
6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one has a molecular weight of 434.36 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-ethoxypropyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 25337180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).