2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine

C19H21BrN2OS — CID 22744721

IUPAC2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc(Br)cc1CSc1ccccc1CC1=NCCCN1
InChIInChI=1S/C19H21BrN2OS/c1-23-17-8-7-16(20)11-15(17)13-24-18-6-3-2-5-14(18)12-19-21-9-4-10-22-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22)
InChIKeyVBUILYKEAPKRKE-UHFFFAOYSA-N
MW405.36 g/mol
LogP4.68
Rot. Bonds6

About 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine

2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744721) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744721
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC Name2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc(Br)cc1CSc1ccccc1CC1=NCCCN1
InChIInChI=1S/C19H21BrN2OS/c1-23-17-8-7-16(20)11-15(17)13-24-18-6-3-2-5-14(18)12-19-21-9-4-10-22-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22)
InChIKeyVBUILYKEAPKRKE-UHFFFAOYSA-N
XLogP4.68
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine with MolForge

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
CID 20628478
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]phenyl]-1,4,5,6-tetrahydropyrimidine;formic acid
CID 69236011
2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744969
hydroxy-[4-methoxy-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl]-methylideneazanium
CID 147484748
3-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methoxy]pyrrolidine;hydrochloride
CID 69237786
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine
CID 126982340
4-bromo-2-(3-chloro-3-phenylpropyl)-1-methoxybenzene
CID 63460540
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoline
CID 69237606
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
2-[(2,5-dimethoxyphenyl)methylsulfanyl]phenol
CID 62000126

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine (CID 22744721) is 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine is COc1ccc(Br)cc1CSc1ccccc1CC1=NCCCN1.
What is the InChIKey of 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is VBUILYKEAPKRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS/c1-23-17-8-7-16(20)11-15(17)13-24-18-6-3-2-5-14(18)12-19-21-9-4-10-22-19/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine?
2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 405.36 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).