5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C19H20F3N5OS — CID 23346211

IUPAC5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCSCc2[nH]cnc2C(F)(F)F)ncc1CCc1ccccc1
InChIInChI=1S/C19H20F3N5OS/c20-19(21,22)16-15(25-12-26-16)11-29-9-8-23-18-24-10-14(17(28)27-18)7-6-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,25,26)(H2,23,24,27,28)
InChIKeyJTLFCBWTDDMCOH-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.64
Rot. Bonds9

About 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 23346211) has the molecular formula C19H20F3N5OS and a molecular weight of 423.46 g/mol. Its IUPAC name is 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID23346211
Molecular FormulaC19H20F3N5OS
Molecular Weight423.46 g/mol
Exact Mass423.13
IUPAC Name5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCSCc2[nH]cnc2C(F)(F)F)ncc1CCc1ccccc1
InChIInChI=1S/C19H20F3N5OS/c20-19(21,22)16-15(25-12-26-16)11-29-9-8-23-18-24-10-14(17(28)27-18)7-6-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,25,26)(H2,23,24,27,28)
InChIKeyJTLFCBWTDDMCOH-UHFFFAOYSA-N
XLogP3.64
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

UR-PG55B
CID 25150704
3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
CID 25149240
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-4-phenylbutanamide
CID 25149427
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
CID 25149712
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-5-phenylpentanamide
CID 25149811
4(1H)-Pyrimidinone, 5-((4-chlorophenyl)methyl)-2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-
CID 3047301
4(1H)-Pyrimidinone, 5-((3-chlorophenyl)methyl)-2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride
CID 3047302
4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-((6-methyl-3-pyridinyl)methyl)-, trihydrochloride
CID 3059446
4(1H)-Pyrimidinone, 2-((2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)amino)-5-(phenylmethyl)-, dihydrochloride
CID 3087819
4(1H)-Pyrimidinone, 5-((4-fluorophenyl)methyl)-2-((2-(((5-methyl-4H-imidazol-4-yl)methyl)thio)ethyl)amino)-, dihydrochloride
CID 3087821
5-[(3-chlorophenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
CID 3047303
2-[2-(5-Methyl-4-imidazolylmethylthio)ethylamino]-5-(4-pyridylmethyl)-4-pyrimidone
CID 3048904

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 23346211) is 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is O=c1[nH]c(NCCSCc2[nH]cnc2C(F)(F)F)ncc1CCc1ccccc1.
What is the InChIKey of 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is JTLFCBWTDDMCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5OS/c20-19(21,22)16-15(25-12-26-16)11-29-9-8-23-18-24-10-14(17(28)27-18)7-6-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,25,26)(H2,23,24,27,28).
What are the key properties of 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 423.46 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 23346211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).