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

C13H18ClFN4S — CID 71609331

IUPAC2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride
SMILESCCc1ncc(C[n+]2csc(CCF)c2C)c(N)n1.[Cl-]
InChIInChI=1S/C13H18FN4S.ClH/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);1H/q+1;/p-1
InChIKeyHCLHRLDTPBCHRX-UHFFFAOYSA-M
MW316.83 g/mol
LogP-1.16
Rot. Bonds5

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

2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride (PubChem CID 71609331) has the molecular formula C13H18ClFN4S and a molecular weight of 316.83 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 chloride.

Molecular Properties

Compound Name2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride
PubChem CID71609331
Molecular FormulaC13H18ClFN4S
Molecular Weight316.83 g/mol
Exact Mass316.09
IUPAC Name2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride
SMILESCCc1ncc(C[n+]2csc(CCF)c2C)c(N)n1.[Cl-]
InChIInChI=1S/C13H18FN4S.ClH/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);1H/q+1;/p-1
InChIKeyHCLHRLDTPBCHRX-UHFFFAOYSA-M
XLogP-1.16
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine
CID 176696031
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride
CID 19008582
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;bromide;chloride
CID 21115019
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
CID 6202
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-(113C)methyl-(4,5-13C2)1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride
CID 71752511
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;hydron;hydrochloride
CID 174921911
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);formaldehyde
CID 175057474
5-[[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-amine bromide
CID 175639552
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;phosphoric acid;chloride;hydrochloride
CID 21116077
2-ethyl-5-[(4-methylthieno[3,2-c]pyridin-5-ium-5-yl)methyl]pyrimidin-4-amine
CID 21416672
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dihydrogen phosphate
CID 6453587
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxymethanedithioic acid
CID 175115357

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 chloride?
The IUPAC name of 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride (CID 71609331) is 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride.
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 chloride?
The canonical SMILES for 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride is CCc1ncc(C[n+]2csc(CCF)c2C)c(N)n1.[Cl-].
What is the InChIKey of 2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride?
The InChIKey is HCLHRLDTPBCHRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18FN4S.ClH/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);1H/q+1;/p-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 chloride?
2-ethyl-5-[[5-(2-fluoroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine chloride has a molecular weight of 316.83 g/mol, XLogP of -1.16, 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 chloride is sourced from PubChem (CID 71609331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).