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

C17H20F3N5O2 — CID 126943572

IUPAC1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one
SMILESCn1ccc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)nc1=O
InChIInChI=1S/C17H20F3N5O2/c1-23-5-4-13(22-16(23)27)10-24-6-2-12(3-7-24)9-25-11-21-14(8-15(25)26)17(18,19)20/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3
InChIKeyMWMXEKNNFITXSN-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.27
Rot. Bonds4

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

1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one (PubChem CID 126943572) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one
PubChem CID126943572
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one
SMILESCn1ccc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)nc1=O
InChIInChI=1S/C17H20F3N5O2/c1-23-5-4-13(22-16(23)27)10-24-6-2-12(3-7-24)9-25-11-21-14(8-15(25)26)17(18,19)20/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3
InChIKeyMWMXEKNNFITXSN-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 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one?
The IUPAC name of 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one (CID 126943572) is 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one.
What is the SMILES notation for 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one?
The canonical SMILES for 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one is Cn1ccc(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)nc1=O.
What is the InChIKey of 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one?
The InChIKey is MWMXEKNNFITXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-23-5-4-13(22-16(23)27)10-24-6-2-12(3-7-24)9-25-11-21-14(8-15(25)26)17(18,19)20/h4-5,8,11-12H,2-3,6-7,9-10H2,1H3.
What are the key properties of 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one?
1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-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 1-methyl-4-[[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]methyl]pyrimidin-2-one is sourced from PubChem (CID 126943572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).