2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone

C19H18F3N5OS — CID 2482173

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N5OS/c1-10-6-14(15(28)9-29-18-25-16(23)8-17(24)26-18)11(2)27(10)13-5-3-4-12(7-13)19(20,21)22/h3-8H,9H2,1-2H3,(H4,23,24,25,26)
InChIKeyYSUAFCSMZSCLRM-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.04
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone (PubChem CID 2482173) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
PubChem CID2482173
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N5OS/c1-10-6-14(15(28)9-29-18-25-16(23)8-17(24)26-18)11(2)27(10)13-5-3-4-12(7-13)19(20,21)22/h3-8H,9H2,1-2H3,(H4,23,24,25,26)
InChIKeyYSUAFCSMZSCLRM-UHFFFAOYSA-N
XLogP4.04
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2081628
1-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2592907
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 2627344
2-[[4-Amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2079375
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2627276
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2627357
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2641426
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 16261057
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 16587100
1-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 2100427
1-[1-[2-(Cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
CID 8006364
1-(4-Methylsulfanyl-2-phenyl-6-{[3-(trifluoromethyl)-phenyl]amino}pyrimidin-5-yl)ethan-1-one
CID 167993351

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone (CID 2482173) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
The InChIKey is YSUAFCSMZSCLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c1-10-6-14(15(28)9-29-18-25-16(23)8-17(24)26-18)11(2)27(10)13-5-3-4-12(7-13)19(20,21)22/h3-8H,9H2,1-2H3,(H4,23,24,25,26).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone has a molecular weight of 421.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 2482173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).