3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one

C17H20F3N5O2 — CID 126943571

IUPAC3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one
SMILESCn1c(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)nccc1=O
InChIInChI=1S/C17H20F3N5O2/c1-23-14(21-5-2-15(23)26)10-24-6-3-12(4-7-24)9-25-11-22-13(8-16(25)27)17(18,19)20/h2,5,8,11-12H,3-4,6-7,9-10H2,1H3
InChIKeyJTIUCHMQKFNNNL-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.27
Rot. Bonds4

About 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one

3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one (PubChem CID 126943571) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one
PubChem CID126943571
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one
SMILESCn1c(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)nccc1=O
InChIInChI=1S/C17H20F3N5O2/c1-23-14(21-5-2-15(23)26)10-24-6-3-12(4-7-24)9-25-11-22-13(8-16(25)27)17(18,19)20/h2,5,8,11-12H,3-4,6-7,9-10H2,1H3
InChIKeyJTIUCHMQKFNNNL-UHFFFAOYSA-N
XLogP1.27
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one (CID 126943571) is 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one is Cn1c(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)nccc1=O.
What is the InChIKey of 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one?
The InChIKey is JTIUCHMQKFNNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-23-14(21-5-2-15(23)26)10-24-6-3-12(4-7-24)9-25-11-22-13(8-16(25)27)17(18,19)20/h2,5,8,11-12H,3-4,6-7,9-10H2,1H3.
What are the key properties of 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one?
3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one has a molecular weight of 383.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126943571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).