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

C18H18BrClN2S — CID 20628407

IUPAC2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1ccc(Br)cc1CSc1c(Cl)cccc1C1=NCCCN1
InChIInChI=1S/C18H18BrClN2S/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)
InChIKeyPXNIBTSBBHJIFH-UHFFFAOYSA-N
MW409.78 g/mol
LogP5.44
Rot. Bonds4

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

2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 20628407) has the molecular formula C18H18BrClN2S and a molecular weight of 409.78 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID20628407
Molecular FormulaC18H18BrClN2S
Molecular Weight409.78 g/mol
Exact Mass408.01
IUPAC Name2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCc1ccc(Br)cc1CSc1c(Cl)cccc1C1=NCCCN1
InChIInChI=1S/C18H18BrClN2S/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)
InChIKeyPXNIBTSBBHJIFH-UHFFFAOYSA-N
XLogP5.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.78
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628409
N-[(5-bromo-2-methylphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 20628576
(5-bromo-2-methoxyphenyl)-[2-chloro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methanethiol
CID 22744812
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
2-[2-[2-[5-bromo-2-(4-methoxyphenyl)phenyl]ethyl]-3-chlorophenyl]-4,5-dihydro-1H-imidazole
CID 59715230
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
2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
CID 69239082
2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 143153078
2-[2-[2-(2-ethyl-5-methylphenyl)ethyl]-3-methylphenyl]-1,4,5,6-tetrahydropyrimidine
CID 142160804
2-(5-fluoro-2-methylphenyl)-1,4,5,6-tetrahydropyrimidine
CID 126982364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine (CID 20628407) is 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine is Cc1ccc(Br)cc1CSc1c(Cl)cccc1C1=NCCCN1.
What is the InChIKey of 2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is PXNIBTSBBHJIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2S/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-chlorophenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-chlorophenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 409.78 g/mol, XLogP of 5.44, 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-chlorophenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 20628407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).