N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine

C11H12F3N5S — CID 72887542

IUPACN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1ccnc1SCCNc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3N5S/c1-19-6-4-17-10(19)20-7-5-15-8-2-3-16-9(18-8)11(12,13)14/h2-4,6H,5,7H2,1H3,(H,15,16,18)
InChIKeyVFJOWUFADBKJDX-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.43
Rot. Bonds5

About N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine

N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 72887542) has the molecular formula C11H12F3N5S and a molecular weight of 303.31 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID72887542
Molecular FormulaC11H12F3N5S
Molecular Weight303.31 g/mol
Exact Mass303.08
IUPAC NameN-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1ccnc1SCCNc1ccnc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3N5S/c1-19-6-4-17-10(19)20-7-5-15-8-2-3-16-9(18-8)11(12,13)14/h2-4,6H,5,7H2,1H3,(H,15,16,18)
InChIKeyVFJOWUFADBKJDX-UHFFFAOYSA-N
XLogP2.43
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-[6-[4-(trifluoromethyl)imidazol-1-yl]pyrimidin-4-yl]thiourea
CID 134135736
1-Ethyl-3-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134138382
1-Ethyl-3-(6-imidazol-1-ylpyrimidin-4-yl)thiourea
CID 134150613
1-Ethyl-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)thiourea
CID 134151972
1-Ethyl-3-(4-imidazol-1-ylpyrimidin-2-yl)thiourea
CID 134150693
1-Ethyl-3-[6-(2-ethylimidazol-1-yl)pyrimidin-4-yl]thiourea
CID 134156062
N~4~-methyl-N~2~-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}pyrimidine-2,4-diamine
CID 50950039
N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6-morpholin-4-ylpyrimidin-4-amine
CID 50967432
(2-{2-[2-(ethylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
CID 56874529
N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-pyrimidin-2-ylpiperidin-4-amine
CID 72922955
N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
CID 72929016
1-Ethyl-3-(2-imidazol-1-ylpyrimidin-4-yl)thiourea
CID 134156663

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 72887542) is N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine is Cn1ccnc1SCCNc1ccnc(C(F)(F)F)n1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VFJOWUFADBKJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S/c1-19-6-4-17-10(19)20-7-5-15-8-2-3-16-9(18-8)11(12,13)14/h2-4,6H,5,7H2,1H3,(H,15,16,18).
What are the key properties of N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine?
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 303.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 72887542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).