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

C18H22F3N5O2 — CID 126943578

IUPAC6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)cn1
InChIInChI=1S/C18H22F3N5O2/c1-13-8-16(27)25(11-22-13)7-6-24-4-2-14(3-5-24)10-26-12-23-15(9-17(26)28)18(19,20)21/h8-9,11-12,14H,2-7,10H2,1H3
InChIKeyCBZWGWLPJNXYOA-UHFFFAOYSA-N
MW397.40 g/mol
LogP1.54
Rot. Bonds5

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

6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one (PubChem CID 126943578) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one
PubChem CID126943578
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)cn1
InChIInChI=1S/C18H22F3N5O2/c1-13-8-16(27)25(11-22-13)7-6-24-4-2-14(3-5-24)10-26-12-23-15(9-17(26)28)18(19,20)21/h8-9,11-12,14H,2-7,10H2,1H3
InChIKeyCBZWGWLPJNXYOA-UHFFFAOYSA-N
XLogP1.54
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one (CID 126943578) is 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one is Cc1cc(=O)n(CCN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)cn1.
What is the InChIKey of 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one?
The InChIKey is CBZWGWLPJNXYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-13-8-16(27)25(11-22-13)7-6-24-4-2-14(3-5-24)10-26-12-23-15(9-17(26)28)18(19,20)21/h8-9,11-12,14H,2-7,10H2,1H3.
What are the key properties of 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one?
6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one has a molecular weight of 397.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-[4-[[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]piperidin-1-yl]ethyl]pyrimidin-4-one is sourced from PubChem (CID 126943578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).