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

C19H20F3N5OS — CID 12951555

IUPAC2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C19H20F3N5OS/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)
InChIKeyOHFJEONDIVOPGL-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.76
Rot. Bonds8

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

2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 12951555) has the molecular formula C19H20F3N5OS and a molecular weight of 423.46 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.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID12951555
Molecular FormulaC19H20F3N5OS
Molecular Weight423.46 g/mol
Exact Mass423.13
IUPAC Name2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILESCc1[nH]cnc1CSCCNc1ncc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C19H20F3N5OS/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)
InChIKeyOHFJEONDIVOPGL-UHFFFAOYSA-N
XLogP3.76
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.76
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?
The IUPAC name of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (CID 12951555) is 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.
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?
The canonical SMILES for 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is Cc1[nH]cnc1CSCCNc1ncc(Cc2cccc(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is OHFJEONDIVOPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5OS/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).
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?
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 423.46 g/mol, XLogP of 3.76, 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 is sourced from PubChem (CID 12951555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).