1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione

C22H26FN3O2 — CID 45181808

IUPAC1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione
SMILESCCC(C)C(=O)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H26FN3O2/c1-4-14(2)21(27)22(28)26-11-5-6-17(13-26)20-19(12-24-15(3)25-20)16-7-9-18(23)10-8-16/h7-10,12,14,17H,4-6,11,13H2,1-3H3
InChIKeyAVTABGTZWPUKSI-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.91
Rot. Bonds5

About 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione

1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione (PubChem CID 45181808) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione.

Molecular Properties

Compound Name1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione
PubChem CID45181808
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione
SMILESCCC(C)C(=O)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C22H26FN3O2/c1-4-14(2)21(27)22(28)26-11-5-6-17(13-26)20-19(12-24-15(3)25-20)16-7-9-18(23)10-8-16/h7-10,12,14,17H,4-6,11,13H2,1-3H3
InChIKeyAVTABGTZWPUKSI-UHFFFAOYSA-N
XLogP3.91
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione?
The IUPAC name of 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione (CID 45181808) is 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione.
What is the SMILES notation for 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione?
The canonical SMILES for 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione is CCC(C)C(=O)C(=O)N1CCCC(c2nc(C)ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione?
The InChIKey is AVTABGTZWPUKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-4-14(2)21(27)22(28)26-11-5-6-17(13-26)20-19(12-24-15(3)25-20)16-7-9-18(23)10-8-16/h7-10,12,14,17H,4-6,11,13H2,1-3H3.
What are the key properties of 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione?
1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione has a molecular weight of 383.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-3-methylpentane-1,2-dione is sourced from PubChem (CID 45181808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).