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

C12H13F3N4OS — CID 172593106

IUPAC2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCn1cnc(C(F)(F)F)c1CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H13F3N4OS/c1-3-19-6-16-10(12(13,14)15)8(19)5-21-11-17-7(2)4-9(20)18-11/h4,6H,3,5H2,1-2H3,(H,17,18,20)
InChIKeyKXBZOFWQBVQTMR-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.61
Rot. Bonds4

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

2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 172593106) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID172593106
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCCn1cnc(C(F)(F)F)c1CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H13F3N4OS/c1-3-19-6-16-10(12(13,14)15)8(19)5-21-11-17-7(2)4-9(20)18-11/h4,6H,3,5H2,1-2H3,(H,17,18,20)
InChIKeyKXBZOFWQBVQTMR-UHFFFAOYSA-N
XLogP2.61
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,3-dimethyl-4H-pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 139472196
4-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135537907
4-methyl-2-[(4-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135559183
2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 137201107
2-[(5-aminopyrazin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136980695
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706548
2-[[3-ethyl-5-(trifluoromethoxy)imidazol-4-yl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593271
2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135473089
4-methyl-2-[(4-methyl-1H-pyrazol-5-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 139472125
2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 135515063
4-butyl-2-[(5-fluoro-3-methylimidazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136617400

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 172593106) is 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is CCn1cnc(C(F)(F)F)c1CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is KXBZOFWQBVQTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c1-3-19-6-16-10(12(13,14)15)8(19)5-21-11-17-7(2)4-9(20)18-11/h4,6H,3,5H2,1-2H3,(H,17,18,20).
What are the key properties of 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 318.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-5-(trifluoromethyl)imidazol-4-yl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 172593106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).