1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone

C20H26N4O — CID 72935414

IUPAC1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCCN2CCCC(c3ccccc3)C2)nc1C
InChIInChI=1S/C20H26N4O/c1-15-19(16(2)25)13-22-20(23-15)21-10-12-24-11-6-9-18(14-24)17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3,(H,21,22,23)
InChIKeyPDHUVMLHDBQIRV-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.28
Rot. Bonds6

About 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone (PubChem CID 72935414) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone
PubChem CID72935414
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCCN2CCCC(c3ccccc3)C2)nc1C
InChIInChI=1S/C20H26N4O/c1-15-19(16(2)25)13-22-20(23-15)21-10-12-24-11-6-9-18(14-24)17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3,(H,21,22,23)
InChIKeyPDHUVMLHDBQIRV-UHFFFAOYSA-N
XLogP3.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone (CID 72935414) is 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(NCCN2CCCC(c3ccccc3)C2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone?
The InChIKey is PDHUVMLHDBQIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-19(16(2)25)13-22-20(23-15)21-10-12-24-11-6-9-18(14-24)17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone has a molecular weight of 338.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[2-(3-phenylpiperidin-1-yl)ethylamino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 72935414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).