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

C13H18FN4S+ — CID 71609332

IUPAC2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
SMILESCCc1ncc(C[n+]2csc(CCF)c2C)c(N)n1
InChIInChI=1S/C13H18FN4S/c1-3-12-16-6-10(13(15)17-12)7-18-8-19-11(4-5-14)9(18)2/h6,8H,3-5,7H2,1-2H3,(H2,15,16,17)/q+1
InChIKeyTVVUBLDTUCWSEH-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.84
Rot. Bonds5

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

2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine (PubChem CID 71609332) has the molecular formula C13H18FN4S+ and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
PubChem CID71609332
Molecular FormulaC13H18FN4S+
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
SMILESCCc1ncc(C[n+]2csc(CCF)c2C)c(N)n1
InChIInChI=1S/C13H18FN4S/c1-3-12-16-6-10(13(15)17-12)7-18-8-19-11(4-5-14)9(18)2/h6,8H,3-5,7H2,1-2H3,(H2,15,16,17)/q+1
InChIKeyTVVUBLDTUCWSEH-UHFFFAOYSA-N
XLogP1.84
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.84
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 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine (CID 71609332) is 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine is CCc1ncc(C[n+]2csc(CCF)c2C)c(N)n1.
What is the InChIKey of 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is TVVUBLDTUCWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN4S/c1-3-12-16-6-10(13(15)17-12)7-18-8-19-11(4-5-14)9(18)2/h6,8H,3-5,7H2,1-2H3,(H2,15,16,17)/q+1.
What are the key properties of 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine?
2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 281.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 71609332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).