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

C12H12ClN3S — CID 113221003

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(SCc2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C12H12ClN3S/c1-8-6-11(16-12(14)15-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKeyJJAXEFJTFSATBG-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.31
Rot. Bonds3

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

4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine (PubChem CID 113221003) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine
PubChem CID113221003
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(SCc2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C12H12ClN3S/c1-8-6-11(16-12(14)15-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKeyJJAXEFJTFSATBG-UHFFFAOYSA-N
XLogP3.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 114793059
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 55211161
4-methyl-6-prop-2-enylsulfanylpyrimidin-2-amine
CID 130157001
[6-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylpyrimidin-4-yl]hydrazine
CID 114793145
4-methyl-6-(3-methylbutylsulfanyl)pyrimidin-2-amine
CID 107766010
6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 114793040
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 31905536
4-N-[(4-chlorophenyl)methyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 113221848
2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine
CID 5002015
2-chloro-6-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine
CID 102716369
4-[(4-chlorophenyl)methylsulfanyl]-2,6-dimethylpyridine-3-carboxylic acid
CID 114791975
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine (CID 113221003) is 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine is Cc1cc(SCc2ccc(Cl)cc2)nc(N)n1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine?
The InChIKey is JJAXEFJTFSATBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-8-6-11(16-12(14)15-8)17-7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H2,14,15,16).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine?
4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine has a molecular weight of 265.77 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 113221003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).