2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C16H22F3N3O2S — CID 136706591

IUPAC2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)N1CCCCC1C
InChIInChI=1S/C16H22F3N3O2S/c1-9(2)13(14(24)22-7-5-4-6-10(22)3)25-15-20-11(16(17,18)19)8-12(23)21-15/h8-10,13H,4-7H2,1-3H3,(H,20,21,23)
InChIKeyAFCBRBBCFQKYDD-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.31
Rot. Bonds4

About 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136706591) has the molecular formula C16H22F3N3O2S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136706591
Molecular FormulaC16H22F3N3O2S
Molecular Weight377.43 g/mol
Exact Mass377.14
IUPAC Name2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)N1CCCCC1C
InChIInChI=1S/C16H22F3N3O2S/c1-9(2)13(14(24)22-7-5-4-6-10(22)3)25-15-20-11(16(17,18)19)8-12(23)21-15/h8-10,13H,4-7H2,1-3H3,(H,20,21,23)
InChIKeyAFCBRBBCFQKYDD-UHFFFAOYSA-N
XLogP3.31
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-6-(trifluoromethyl)-4(1H)-pyrimidinone
CID 135440059
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135473714
4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135413970
1-{[(4-Hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 135413620
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135561649
N-cyclohexyl-2-((6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135561679
N-cyclohexyl-3-methyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136706560
N-methyl-N-(2-methylcyclohexyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136706634
N-cyclohexyl-N-ethyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797539
N-methyl-N-(4-methylcyclohexyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797584
N-(6-methylheptan-2-yl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797605
methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate
CID 166211903

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136706591) is 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is CC(C)C(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)N1CCCCC1C.
What is the InChIKey of 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is AFCBRBBCFQKYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2S/c1-9(2)13(14(24)22-7-5-4-6-10(22)3)25-15-20-11(16(17,18)19)8-12(23)21-15/h8-10,13H,4-7H2,1-3H3,(H,20,21,23).
What are the key properties of 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 377.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(2-methylpiperidin-1-yl)-1-oxobutan-2-yl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136706591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).