1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

C18H21N3O — CID 53013964

IUPAC1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C18H21N3O/c1-2-17(22)21-12-6-9-15(13-21)16-10-11-19-18(20-16)14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3
InChIKeyZAUNTPBTHGVSEH-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.26
Rot. Bonds3

About 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (PubChem CID 53013964) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
PubChem CID53013964
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C18H21N3O/c1-2-17(22)21-12-6-9-15(13-21)16-10-11-19-18(20-16)14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3
InChIKeyZAUNTPBTHGVSEH-UHFFFAOYSA-N
XLogP3.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one (CID 53013964) is 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(c2ccnc(-c3ccccc3)n2)C1.
What is the InChIKey of 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
The InChIKey is ZAUNTPBTHGVSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-2-17(22)21-12-6-9-15(13-21)16-10-11-19-18(20-16)14-7-4-3-5-8-14/h3-5,7-8,10-11,15H,2,6,9,12-13H2,1H3.
What are the key properties of 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one?
1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one has a molecular weight of 295.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53013964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).