2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

C12H11BrClN3S — CID 115598150

IUPAC2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C12H11BrClN3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyKOPJLJXRHCMOGM-UHFFFAOYSA-N
MW344.67 g/mol
LogP4.08
Rot. Bonds3

About 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine

2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 115598150) has the molecular formula C12H11BrClN3S and a molecular weight of 344.67 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID115598150
Molecular FormulaC12H11BrClN3S
Molecular Weight344.67 g/mol
Exact Mass342.95
IUPAC Name2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2ccc(Br)cc2Cl)n1
InChIInChI=1S/C12H11BrClN3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyKOPJLJXRHCMOGM-UHFFFAOYSA-N
XLogP4.08
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.67
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 106864097
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 47110970
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
2-[(2,3-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107091751
[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 102669136
4-bromo-2-[(4-bromo-2-chlorophenyl)methylsulfanyl]aniline
CID 113471038
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 115608868
2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 106994811
4-bromo-2-chloro-1-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 113471420
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 115598151
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 78909887
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-6-methylpyrimidin-4-amine
CID 80654802

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine (CID 115598150) is 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2ccc(Br)cc2Cl)n1.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is KOPJLJXRHCMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3S/c1-7-4-11(15)17-12(16-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 344.67 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 115598150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).