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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Related Compounds

4-methyl-2-[(methylideneamino)-[(E)-3-methyl-4-oxo-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-en-2-yl]amino]-1H-pyrimidin-6-one
CID 137128213
4-(difluoromethyl)-2-(3-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137160189
N-cycloheptyl-4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carboxamide
CID 126943387
N-cyclopentyl-4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carboxamide
CID 126943388
3-{[1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943397
3-Methyl-5-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 126943421
3-({1-[(1-Methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943564
3-({1-[2-(4-Methyl-6-oxo-1,6-dihydropyrimidin-1-yl)ethyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943578
3-({1-[(1-Acetylpiperidin-3-yl)methyl]piperidin-4-yl}methyl)-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943661
3-Methyl-6-(4-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-1-yl]methyl}piperidin-1-yl)-3,4-dihydropyrimidin-4-one
CID 126943759
N-cycloheptyl-4-{[4-(difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carboxamide
CID 126943827
N-cyclopentyl-4-{[4-(difluoromethyl)-6-oxo-1,6-dihydropyrimidin-1-yl]methyl}piperidine-1-carboxamide
CID 126943828

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).