2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride

C19H22Cl2F3N5OS — CID 23346196

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C19H20F3N5OS.2ClH/c1-12-16(26-11-25-12)10-29-6-5-23-18-24-9-14(17(28)27-18)7-13-3-2-4-15(8-13)19(20,21)22;;/h2-4,8-9,11H,5-7,10H2,1H3,(H,25,26)(H2,23,24,27,28);2*1H
InChIKeyOWILBJYYVCUXGP-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.60
Rot. Bonds8

About 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 23346196) has the molecular formula C19H22Cl2F3N5OS and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride
PubChem CID23346196
Molecular FormulaC19H22Cl2F3N5OS
Molecular Weight496.39 g/mol
Exact Mass495.09
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1.Cl.Cl
InChIInChI=1S/C19H20F3N5OS.2ClH/c1-12-16(26-11-25-12)10-29-6-5-23-18-24-9-14(17(28)27-18)7-13-3-2-4-15(8-13)19(20,21)22;;/h2-4,8-9,11H,5-7,10H2,1H3,(H,25,26)(H2,23,24,27,28);2*1H
InChIKeyOWILBJYYVCUXGP-UHFFFAOYSA-N
XLogP4.60
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride (CID 23346196) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride is Cc1[nH]cnc1CSCCNc1ncc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1.Cl.Cl.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is OWILBJYYVCUXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5OS.2ClH/c1-12-16(26-11-25-12)10-29-6-5-23-18-24-9-14(17(28)27-18)7-13-3-2-4-15(8-13)19(20,21)22;;/h2-4,8-9,11H,5-7,10H2,1H3,(H,25,26)(H2,23,24,27,28);2*1H.
What are the key properties of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 496.39 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 23346196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).