2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C17H20F3N3O3S — CID 136797570

IUPAC2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C
InChIInChI=1S/C17H20F3N3O3S/c1-9-5-12(11(3)23(9)10(2)7-26-4)13(24)8-27-16-21-14(17(18,19)20)6-15(25)22-16/h5-6,10H,7-8H2,1-4H3,(H,21,22,25)
InChIKeyUCZGKAONZXIIHY-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.39
Rot. Bonds7

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

2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136797570) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136797570
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C
InChIInChI=1S/C17H20F3N3O3S/c1-9-5-12(11(3)23(9)10(2)7-26-4)13(24)8-27-16-21-14(17(18,19)20)6-15(25)22-16/h5-6,10H,7-8H2,1-4H3,(H,21,22,25)
InChIKeyUCZGKAONZXIIHY-UHFFFAOYSA-N
XLogP3.39
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136797570) is 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is COCC(C)n1c(C)cc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1C.
What is the InChIKey of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is UCZGKAONZXIIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-9-5-12(11(3)23(9)10(2)7-26-4)13(24)8-27-16-21-14(17(18,19)20)6-15(25)22-16/h5-6,10H,7-8H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 403.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136797570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).