3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline

C21H20BrN3OS — CID 20628478

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
SMILESCOc1ccc(Br)cc1CSc1cc2ccccc2nc1C1=NCCCN1
InChIInChI=1S/C21H20BrN3OS/c1-26-18-8-7-16(22)11-15(18)13-27-19-12-14-5-2-3-6-17(14)25-20(19)21-23-9-4-10-24-21/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,23,24)
InChIKeyCDOZKRRSJXLBMH-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.04
Rot. Bonds5

About 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline (PubChem CID 20628478) has the molecular formula C21H20BrN3OS and a molecular weight of 442.38 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
PubChem CID20628478
Molecular FormulaC21H20BrN3OS
Molecular Weight442.38 g/mol
Exact Mass441.05
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
SMILESCOc1ccc(Br)cc1CSc1cc2ccccc2nc1C1=NCCCN1
InChIInChI=1S/C21H20BrN3OS/c1-26-18-8-7-16(22)11-15(18)13-27-19-12-14-5-2-3-6-17(14)25-20(19)21-23-9-4-10-24-21/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,23,24)
InChIKeyCDOZKRRSJXLBMH-UHFFFAOYSA-N
XLogP5.04
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
CID 22744721
2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744969
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid
CID 69236011
hydroxy-[4-methoxy-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl]-methylideneazanium
CID 147484748
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline
CID 69237606
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813
2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 143153078
2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628409
2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628407
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 90488979
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline (CID 20628478) is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline is COc1ccc(Br)cc1CSc1cc2ccccc2nc1C1=NCCCN1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline?
The InChIKey is CDOZKRRSJXLBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3OS/c1-26-18-8-7-16(22)11-15(18)13-27-19-12-14-5-2-3-6-17(14)25-20(19)21-23-9-4-10-24-21/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,23,24).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline?
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline has a molecular weight of 442.38 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline is sourced from PubChem (CID 20628478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).