2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide

C17H16BrClFN2S- — CID 45108811

IUPAC2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide
SMILESFc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1.[Br-]
InChIInChI=1S/C17H16ClFN2S.BrH/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17;/h1-3,5-8H,4,9-11H2,(H,20,21);1H/p-1
InChIKeySQAIPIITOINORG-UHFFFAOYSA-M
MW414.75 g/mol
LogP1.52
Rot. Bonds4

About 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide

2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide (PubChem CID 45108811) has the molecular formula C17H16BrClFN2S- and a molecular weight of 414.75 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide.

Molecular Properties

Compound Name2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide
PubChem CID45108811
Molecular FormulaC17H16BrClFN2S-
Molecular Weight414.75 g/mol
Exact Mass412.99
IUPAC Name2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide
SMILESFc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1.[Br-]
InChIInChI=1S/C17H16ClFN2S.BrH/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17;/h1-3,5-8H,4,9-11H2,(H,20,21);1H/p-1
InChIKeySQAIPIITOINORG-UHFFFAOYSA-M
XLogP1.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.75
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide?
The IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide (CID 45108811) is 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide.
What is the SMILES notation for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide?
The canonical SMILES for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide is Fc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1.[Br-].
What is the InChIKey of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide?
The InChIKey is SQAIPIITOINORG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClFN2S.BrH/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17;/h1-3,5-8H,4,9-11H2,(H,20,21);1H/p-1.
What are the key properties of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide?
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide has a molecular weight of 414.75 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide is sourced from PubChem (CID 45108811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).