3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione

C16H18F3N5O3 — CID 126943529

IUPAC3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)[nH]c1=O
InChIInChI=1S/C16H18F3N5O3/c1-22-13(25)7-12(21-15(22)27)23-4-2-10(3-5-23)8-24-9-20-11(6-14(24)26)16(17,18)19/h6-7,9-10H,2-5,8H2,1H3,(H,21,27)
InChIKeyZTUFSQJPKFHHOP-UHFFFAOYSA-N
MW385.35 g/mol
LogP0.57
Rot. Bonds3

About 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione

3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 126943529) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID126943529
Molecular FormulaC16H18F3N5O3
Molecular Weight385.35 g/mol
Exact Mass385.14
IUPAC Name3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)[nH]c1=O
InChIInChI=1S/C16H18F3N5O3/c1-22-13(25)7-12(21-15(22)27)23-4-2-10(3-5-23)8-24-9-20-11(6-14(24)26)16(17,18)19/h6-7,9-10H,2-5,8H2,1H3,(H,21,27)
InChIKeyZTUFSQJPKFHHOP-UHFFFAOYSA-N
XLogP0.57
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione (CID 126943529) is 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)[nH]c1=O.
What is the InChIKey of 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZTUFSQJPKFHHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3/c1-22-13(25)7-12(21-15(22)27)23-4-2-10(3-5-23)8-24-9-20-11(6-14(24)26)16(17,18)19/h6-7,9-10H,2-5,8H2,1H3,(H,21,27).
What are the key properties of 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione?
3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 385.35 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126943529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).