2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine

C18H18BrFN2S — CID 20628409

IUPAC2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1ccc(Br)cc1CSc1c(F)cccc1C1=NCCCN1
InChIInChI=1S/C18H18BrFN2S/c1-12-6-7-14(19)10-13(12)11-23-17-15(4-2-5-16(17)20)18-21-8-3-9-22-18/h2,4-7,10H,3,8-9,11H2,1H3,(H,21,22)
InChIKeyPUPBDKJKGPEBOH-UHFFFAOYSA-N
MW393.33 g/mol
LogP4.93
Rot. Bonds4

About 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 20628409) has the molecular formula C18H18BrFN2S and a molecular weight of 393.33 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID20628409
Molecular FormulaC18H18BrFN2S
Molecular Weight393.33 g/mol
Exact Mass392.04
IUPAC Name2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1ccc(Br)cc1CSc1c(F)cccc1C1=NCCCN1
InChIInChI=1S/C18H18BrFN2S/c1-12-6-7-14(19)10-13(12)11-23-17-15(4-2-5-16(17)20)18-21-8-3-9-22-18/h2,4-7,10H,3,8-9,11H2,1H3,(H,21,22)
InChIKeyPUPBDKJKGPEBOH-UHFFFAOYSA-N
XLogP4.93
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628407
N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 20628576
2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 90488979
2-(5-fluoro-2-methylphenyl)-1,4,5,6-tetrahydropyrimidine
CID 126982364
[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite
CID 143152940
2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
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-(4-bromo-2-methylphenyl)-4,5-dihydro-1H-imidazole
CID 58041828
N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918871

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine (CID 20628409) is 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine is Cc1ccc(Br)cc1CSc1c(F)cccc1C1=NCCCN1.
What is the InChIKey of 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is PUPBDKJKGPEBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2S/c1-12-6-7-14(19)10-13(12)11-23-17-15(4-2-5-16(17)20)18-21-8-3-9-22-18/h2,4-7,10H,3,8-9,11H2,1H3,(H,21,22).
What are the key properties of 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 393.33 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 20628409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).