2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H12F4N4OS — CID 136706548

IUPAC2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCn1c(CSc2nc(C(F)(F)F)cc(=O)[nH]2)nc2c(F)cccc21
InChIInChI=1S/C15H12F4N4OS/c1-2-23-9-5-3-4-8(16)13(9)21-11(23)7-25-14-20-10(15(17,18)19)6-12(24)22-14/h3-6H,2,7H2,1H3,(H,20,22,24)
InChIKeyPDWPZNIRZKSMGD-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.59
Rot. Bonds4

About 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136706548) has the molecular formula C15H12F4N4OS and a molecular weight of 372.35 g/mol. Its IUPAC name is 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136706548
Molecular FormulaC15H12F4N4OS
Molecular Weight372.35 g/mol
Exact Mass372.07
IUPAC Name2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCCn1c(CSc2nc(C(F)(F)F)cc(=O)[nH]2)nc2c(F)cccc21
InChIInChI=1S/C15H12F4N4OS/c1-2-23-9-5-3-4-8(16)13(9)21-11(23)7-25-14-20-10(15(17,18)19)6-12(24)22-14/h3-6H,2,7H2,1H3,(H,20,22,24)
InChIKeyPDWPZNIRZKSMGD-UHFFFAOYSA-N
XLogP3.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-bromophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 154860302
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136794905
2-(2-oxo-2-pyridin-3-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025397
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123
2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136923310
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 146025421
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706587
2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 172593106
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 174233589
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
3-methyl-5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 136706563

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136706548) is 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is CCn1c(CSc2nc(C(F)(F)F)cc(=O)[nH]2)nc2c(F)cccc21.
What is the InChIKey of 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is PDWPZNIRZKSMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4OS/c1-2-23-9-5-3-4-8(16)13(9)21-11(23)7-25-14-20-10(15(17,18)19)6-12(24)22-14/h3-6H,2,7H2,1H3,(H,20,22,24).
What are the key properties of 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 372.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136706548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).