4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide

C14H18IN3S — CID 5351719

IUPAC4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide
SMILESCc1cc(C)nc(SCCc2cccc[n+]2C)n1.[I-]
InChIInChI=1S/C14H18N3S.HI/c1-11-10-12(2)16-14(15-11)18-9-7-13-6-4-5-8-17(13)3;/h4-6,8,10H,7,9H2,1-3H3;1H/q+1;/p-1
InChIKeyYKAUKHRCXVEIGF-UHFFFAOYSA-M
MW387.29 g/mol
LogP-0.74
Rot. Bonds4

About 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide

4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide (PubChem CID 5351719) has the molecular formula C14H18IN3S and a molecular weight of 387.29 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide
PubChem CID5351719
Molecular FormulaC14H18IN3S
Molecular Weight387.29 g/mol
Exact Mass387.03
IUPAC Name4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide
SMILESCc1cc(C)nc(SCCc2cccc[n+]2C)n1.[I-]
InChIInChI=1S/C14H18N3S.HI/c1-11-10-12(2)16-14(15-11)18-9-7-13-6-4-5-8-17(13)3;/h4-6,8,10H,7,9H2,1-3H3;1H/q+1;/p-1
InChIKeyYKAUKHRCXVEIGF-UHFFFAOYSA-M
XLogP-0.74
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Amprolium ion
CID 2178
Tasuldine
CID 65666
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 914229
N-methyl-6-(methylsulfanylmethyl)-N-phenyl-2-pyridin-2-ylpyrimidin-4-amine
CID 3851518
N-Phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 690669
4-Methyl-2-pyrimidinyl 2-oxo-2-(4-phenyl-1-piperazinyl)ethyl sulfide
CID 851620
4-[4-(4-Fluorophenyl)-1-piperazinyl]-2-pyrimidinyl methyl sulfide
CID 901032
5-Methyl-2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 4176722
2-(4-Methyl-piperazin-1-yl)-4-thiophen-2-yl-pyrimidine
CID 10422737
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-5-methylimidazo[1,2-a]pyridine
CID 776109
2-Pyridin-2-ylsulfanylpyrimidine
CID 100517
4-Pyridin-2-yl-2-pyrimidin-2-yl-1,3-thiazole
CID 140993853

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide?
The IUPAC name of 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide (CID 5351719) is 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide.
What is the SMILES notation for 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide?
The canonical SMILES for 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide is Cc1cc(C)nc(SCCc2cccc[n+]2C)n1.[I-].
What is the InChIKey of 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide?
The InChIKey is YKAUKHRCXVEIGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N3S.HI/c1-11-10-12(2)16-14(15-11)18-9-7-13-6-4-5-8-17(13)3;/h4-6,8,10H,7,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide?
4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide has a molecular weight of 387.29 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-(1-methylpyridin-1-ium-2-yl)ethylsulfanyl]pyrimidine iodide is sourced from PubChem (CID 5351719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).