6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine

C13H14ClN3S — CID 1476642

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine
SMILESCNc1cc(CSc2ccc(Cl)cc2)nc(C)n1
InChIInChI=1S/C13H14ClN3S/c1-9-16-11(7-13(15-2)17-9)8-18-12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyYOSCRJPSFMTEEB-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.77
Rot. Bonds4

About 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine

6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine (PubChem CID 1476642) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine
PubChem CID1476642
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine
SMILESCNc1cc(CSc2ccc(Cl)cc2)nc(C)n1
InChIInChI=1S/C13H14ClN3S/c1-9-16-11(7-13(15-2)17-9)8-18-12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyYOSCRJPSFMTEEB-UHFFFAOYSA-N
XLogP3.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine (CID 1476642) is 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine is CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine?
The InChIKey is YOSCRJPSFMTEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-9-16-11(7-13(15-2)17-9)8-18-12-5-3-10(14)4-6-12/h3-7H,8H2,1-2H3,(H,15,16,17).
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine?
6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine has a molecular weight of 279.80 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-N,2-dimethylpyrimidin-4-amine is sourced from PubChem (CID 1476642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).