5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine

C12H16N5S+ — CID 4747340

IUPAC5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine
SMILESCc1cc(C)nc(SCc2c[nH+]c(C)nc2N)n1
InChIInChI=1S/C12H15N5S/c1-7-4-8(2)16-12(15-7)18-6-10-5-14-9(3)17-11(10)13/h4-5H,6H2,1-3H3,(H2,13,14,17)/p+1
InChIKeyGALDLUFSZFXMCL-UHFFFAOYSA-O
MW262.36 g/mol
LogP1.49
Rot. Bonds3

About 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine

5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine (PubChem CID 4747340) has the molecular formula C12H16N5S+ and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine.

Molecular Properties

Compound Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine
PubChem CID4747340
Molecular FormulaC12H16N5S+
Molecular Weight262.36 g/mol
Exact Mass262.11
IUPAC Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine
SMILESCc1cc(C)nc(SCc2c[nH+]c(C)nc2N)n1
InChIInChI=1S/C12H15N5S/c1-7-4-8(2)16-12(15-7)18-6-10-5-14-9(3)17-11(10)13/h4-5H,6H2,1-3H3,(H2,13,14,17)/p+1
InChIKeyGALDLUFSZFXMCL-UHFFFAOYSA-O
XLogP1.49
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine?
The IUPAC name of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine (CID 4747340) is 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine.
What is the SMILES notation for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine?
The canonical SMILES for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine is Cc1cc(C)nc(SCc2c[nH+]c(C)nc2N)n1.
What is the InChIKey of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine?
The InChIKey is GALDLUFSZFXMCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N5S/c1-7-4-8(2)16-12(15-7)18-6-10-5-14-9(3)17-11(10)13/h4-5H,6H2,1-3H3,(H2,13,14,17)/p+1.
What are the key properties of 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine?
5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine has a molecular weight of 262.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-methylpyrimidin-1-ium-4-amine is sourced from PubChem (CID 4747340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).