2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H16F3N3O2S — CID 136797577

IUPAC2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESC=CCn1c(C)cc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C
InChIInChI=1S/C16H16F3N3O2S/c1-4-5-22-9(2)6-11(10(22)3)12(23)8-25-15-20-13(16(17,18)19)7-14(24)21-15/h4,6-7H,1,5,8H2,2-3H3,(H,20,21,24)
InChIKeySZOQODUAOQLCSA-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.37
Rot. Bonds6

About 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136797577) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136797577
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESC=CCn1c(C)cc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C
InChIInChI=1S/C16H16F3N3O2S/c1-4-5-22-9(2)6-11(10(22)3)12(23)8-25-15-20-13(16(17,18)19)7-14(24)21-15/h4,6-7H,1,5,8H2,2-3H3,(H,20,21,24)
InChIKeySZOQODUAOQLCSA-UHFFFAOYSA-N
XLogP3.37
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135574691
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3939105
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 3655188
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135561663
2-(2-oxo-2-pyridin-3-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025397
N,N-bis(2-methylpropyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797616
N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2423353
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8910760
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415517
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4206384
1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205026
2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135720273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136797577) is 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is C=CCn1c(C)cc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SZOQODUAOQLCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c1-4-5-22-9(2)6-11(10(22)3)12(23)8-25-15-20-13(16(17,18)19)7-14(24)21-15/h4,6-7H,1,5,8H2,2-3H3,(H,20,21,24).
What are the key properties of 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 371.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).