1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

C25H33N5O3 — CID 110151535

About 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 110151535) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
• PubChem CID: 110151535
• Molecular Formula: C25H33N5O3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.26
• IUPAC Name: 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
• SMILES: CNc1cc(C)nc(C2(C)CCCN(C(=O)c3cccc(OCCN4CCCC4=O)c3)C2)n1
• InChI: InChI=1S/C25H33N5O3/c1-18-15-21(26-3)28-24(27-18)25(2)10-6-12-30(17-25)23(32)19-7-4-8-20(16-19)33-14-13-29-11-5-9-22(29)31/h4,7-8,15-16H,5-6,9-14,17H2,1-3H3,(H,26,27,28)
• InChIKey: XUYINQPEMOCVBI-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (CID 110151535) is 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is CNc1cc(C)nc(C2(C)CCCN(C(=O)c3cccc(OCCN4CCCC4=O)c3)C2)n1.

What is the InChIKey of 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?

The InChIKey is XUYINQPEMOCVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-18-15-21(26-3)28-24(27-18)25(2)10-6-12-30(17-25)23(32)19-7-4-8-20(16-19)33-14-13-29-11-5-9-22(29)31/h4,7-8,15-16H,5-6,9-14,17H2,1-3H3,(H,26,27,28).

What are the key properties of 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?

1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 451.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 110151535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).