6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one

C18H24FN5O — CID 126944346

IUPAC6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(c3ncc(F)cn3)CC2)cn1
InChIInChI=1S/C18H24FN5O/c1-18(2,3)15-8-16(25)24(12-22-15)11-13-4-6-23(7-5-13)17-20-9-14(19)10-21-17/h8-10,12-13H,4-7,11H2,1-3H3
InChIKeyDPGLFMKQAGYXFP-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.39
Rot. Bonds3

About 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944346) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944346
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(c3ncc(F)cn3)CC2)cn1
InChIInChI=1S/C18H24FN5O/c1-18(2,3)15-8-16(25)24(12-22-15)11-13-4-6-23(7-5-13)17-20-9-14(19)10-21-17/h8-10,12-13H,4-7,11H2,1-3H3
InChIKeyDPGLFMKQAGYXFP-UHFFFAOYSA-N
XLogP2.39
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944346) is 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(c3ncc(F)cn3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is DPGLFMKQAGYXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O/c1-18(2,3)15-8-16(25)24(12-22-15)11-13-4-6-23(7-5-13)17-20-9-14(19)10-21-17/h8-10,12-13H,4-7,11H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 345.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).