5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine

C12H16FN4S+ — CID 12510828

IUPAC5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(C[n+]2csc(CCF)c2C)c(N)n1
InChIInChI=1S/C12H16FN4S/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/q+1
InChIKeyVVQVEPJYURKYMJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.58
Rot. Bonds4

About 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine

5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 12510828) has the molecular formula C12H16FN4S+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine
PubChem CID12510828
Molecular FormulaC12H16FN4S+
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(C[n+]2csc(CCF)c2C)c(N)n1
InChIInChI=1S/C12H16FN4S/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/q+1
InChIKeyVVQVEPJYURKYMJ-UHFFFAOYSA-N
XLogP1.58
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine (CID 12510828) is 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine is Cc1ncc(C[n+]2csc(CCF)c2C)c(N)n1.
What is the InChIKey of 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine?
The InChIKey is VVQVEPJYURKYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN4S/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/q+1.
What are the key properties of 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine?
5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 267.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 12510828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).