N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine

C12H12ClN3S — CID 4190856

IUPACN-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCc2ccccc2)n1
InChIInChI=1S/C12H12ClN3S/c1-17-12-15-10(13)7-11(16-12)14-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,16)
InChIKeyVUTFLGBUPFFXFD-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.46
Rot. Bonds4

About N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine

N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine (PubChem CID 4190856) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
PubChem CID4190856
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC NameN-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NCc2ccccc2)n1
InChIInChI=1S/C12H12ClN3S/c1-17-12-15-10(13)7-11(16-12)14-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,16)
InChIKeyVUTFLGBUPFFXFD-UHFFFAOYSA-N
XLogP3.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine (CID 4190856) is N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is VUTFLGBUPFFXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-17-12-15-10(13)7-11(16-12)14-8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,14,15,16).
What are the key properties of N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine?
N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 265.77 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 4190856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).