3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C17H22FN5O — CID 126942107

IUPAC3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(c3ncc(F)cn3)CC2)cn1
InChIInChI=1S/C17H22FN5O/c1-12(2)15-7-16(24)23(11-21-15)10-13-3-5-22(6-4-13)17-19-8-14(18)9-20-17/h7-9,11-13H,3-6,10H2,1-2H3
InChIKeyHKXBJGRAUWGFLC-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.21
Rot. Bonds4

About 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 126942107) has the molecular formula C17H22FN5O and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID126942107
Molecular FormulaC17H22FN5O
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1cc(=O)n(CC2CCN(c3ncc(F)cn3)CC2)cn1
InChIInChI=1S/C17H22FN5O/c1-12(2)15-7-16(24)23(11-21-15)10-13-3-5-22(6-4-13)17-19-8-14(18)9-20-17/h7-9,11-13H,3-6,10H2,1-2H3
InChIKeyHKXBJGRAUWGFLC-UHFFFAOYSA-N
XLogP2.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 126942107) is 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is CC(C)c1cc(=O)n(CC2CCN(c3ncc(F)cn3)CC2)cn1.
What is the InChIKey of 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is HKXBJGRAUWGFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-12(2)15-7-16(24)23(11-21-15)10-13-3-5-22(6-4-13)17-19-8-14(18)9-20-17/h7-9,11-13H,3-6,10H2,1-2H3.
What are the key properties of 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 331.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 126942107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).