methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate

C17H23F2N3O4S — CID 166211903

IUPACmethyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(Sc2nc(C(F)F)cc(=O)[nH]2)C(C)C)CC1
InChIInChI=1S/C17H23F2N3O4S/c1-9(2)13(27-17-20-11(14(18)19)8-12(23)21-17)15(24)22-6-4-10(5-7-22)16(25)26-3/h8-10,13-14H,4-7H2,1-3H3,(H,20,21,23)
InChIKeyUDZRMYSKJMVTOC-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.24
Rot. Bonds6

About methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate

methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate (PubChem CID 166211903) has the molecular formula C17H23F2N3O4S and a molecular weight of 403.45 g/mol. Its IUPAC name is methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate
PubChem CID166211903
Molecular FormulaC17H23F2N3O4S
Molecular Weight403.45 g/mol
Exact Mass403.14
IUPAC Namemethyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(Sc2nc(C(F)F)cc(=O)[nH]2)C(C)C)CC1
InChIInChI=1S/C17H23F2N3O4S/c1-9(2)13(27-17-20-11(14(18)19)8-12(23)21-17)15(24)22-6-4-10(5-7-22)16(25)26-3/h8-10,13-14H,4-7H2,1-3H3,(H,20,21,23)
InChIKeyUDZRMYSKJMVTOC-UHFFFAOYSA-N
XLogP2.24
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135454692
ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135398928
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135561649
2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706591
methyl 1-(2-(7-methyl-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidin-3-yl)acetyl)piperidine-4-carboxylate
CID 16867880
methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 9143584
Ethyl 1-[5-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
CID 42739025
Ethyl 1-[4-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739046
Ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739375
Ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
CID 42739433
Ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739465
methyl 1-[2-[(3R)-7-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-4-carboxylate
CID 51530422

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate (CID 166211903) is methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C(Sc2nc(C(F)F)cc(=O)[nH]2)C(C)C)CC1.
What is the InChIKey of methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate?
The InChIKey is UDZRMYSKJMVTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4S/c1-9(2)13(27-17-20-11(14(18)19)8-12(23)21-17)15(24)22-6-4-10(5-7-22)16(25)26-3/h8-10,13-14H,4-7H2,1-3H3,(H,20,21,23).
What are the key properties of methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate?
methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate has a molecular weight of 403.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 166211903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).