6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

C13H14ClN3S2 — CID 114793040

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1cc(SCc2ccc(Cl)cc2)nc(SC)n1
InChIInChI=1S/C13H14ClN3S2/c1-15-11-7-12(17-13(16-11)18-2)19-8-9-3-5-10(14)6-4-9/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyXXXCCVDFGZIRCH-UHFFFAOYSA-N
MW311.86 g/mol
LogP4.19
Rot. Bonds5

About 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine

6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 114793040) has the molecular formula C13H14ClN3S2 and a molecular weight of 311.86 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID114793040
Molecular FormulaC13H14ClN3S2
Molecular Weight311.86 g/mol
Exact Mass311.03
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1cc(SCc2ccc(Cl)cc2)nc(SC)n1
InChIInChI=1S/C13H14ClN3S2/c1-15-11-7-12(17-13(16-11)18-2)19-8-9-3-5-10(14)6-4-9/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyXXXCCVDFGZIRCH-UHFFFAOYSA-N
XLogP4.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-methylsulfanyl-6-propylsulfanylpyrimidin-4-amine
CID 80888612
[6-[(4-chlorophenyl)methylsulfanyl]-2-propan-2-ylpyrimidin-4-yl]hydrazine
CID 114793145
6-N-methyl-2-methylsulfanyl-4-N-[(4-propan-2-ylphenyl)methyl]pyrimidine-4,6-diamine
CID 80793102
4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine
CID 113221003
4-N-[(4-chlorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80765688
[6-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropylpyrimidin-4-yl]hydrazine
CID 114793160
2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 114793059
N-ethyl-6-(furan-2-ylmethylsulfanyl)-2-methylsulfanylpyrimidin-4-amine
CID 80893554
6-[(2-chlorophenyl)methylsulfanyl]-4-N-methylpyrimidine-2,4-diamine
CID 103291468
4-benzylsulfanyl-7-chloro-N-methylquinolin-2-amine
CID 170733626
N-methyl-2-methylsulfanyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidin-4-amine
CID 80886547
4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 80840258

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 114793040) is 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is CNc1cc(SCc2ccc(Cl)cc2)nc(SC)n1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is XXXCCVDFGZIRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S2/c1-15-11-7-12(17-13(16-11)18-2)19-8-9-3-5-10(14)6-4-9/h3-7H,8H2,1-2H3,(H,15,16,17).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine?
6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 311.86 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 114793040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).