6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine

C13H14ClN3O2S2 — CID 80542468

IUPAC6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C13H14ClN3O2S2/c1-20-13-16-11(14)7-12(17-13)15-8-9-3-5-10(6-4-9)21(2,18)19/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyOXLJNVKZLMCYIJ-UHFFFAOYSA-N
MW343.86 g/mol
LogP2.87
Rot. Bonds5

About 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine

6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine (PubChem CID 80542468) has the molecular formula C13H14ClN3O2S2 and a molecular weight of 343.86 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
PubChem CID80542468
Molecular FormulaC13H14ClN3O2S2
Molecular Weight343.86 g/mol
Exact Mass343.02
IUPAC Name6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C13H14ClN3O2S2/c1-20-13-16-11(14)7-12(17-13)15-8-9-3-5-10(6-4-9)21(2,18)19/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyOXLJNVKZLMCYIJ-UHFFFAOYSA-N
XLogP2.87
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
N-[2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 80545291
4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
CID 80545818
4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80765688
S-[4-chloro-6-[(4-chlorophenyl)methylamino]pyrimidin-2-yl] ethanethioate
CID 91040644
3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80546842
6-chloro-N-[(2-fluorophenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 112724528
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 53499530
6-chloro-2-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine
CID 80545855
N-[(4-fluorophenyl)methyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
CID 171705235
6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine
CID 80793102

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine (CID 80542468) is 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine is CSc1nc(Cl)cc(NCc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is OXLJNVKZLMCYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S2/c1-20-13-16-11(14)7-12(17-13)15-8-9-3-5-10(6-4-9)21(2,18)19/h3-7H,8H2,1-2H3,(H,15,16,17).
What are the key properties of 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine?
6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 343.86 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 80542468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).