6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

C28H35N5O4 — CID 134451391

About 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 134451391) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
• PubChem CID: 134451391
• Molecular Formula: C28H35N5O4
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.27
• IUPAC Name: 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N(CCO)Cc3cccnc3)cc2=O)CC1)c1ccccc1
• InChI: InChI=1S/C28H35N5O4/c1-22(24-7-3-2-4-8-24)16-26(35)31-12-9-28(37,10-13-31)20-33-21-30-25(17-27(33)36)32(14-15-34)19-23-6-5-11-29-18-23/h2-8,11,17-18,21-22,34,37H,9-10,12-16,19-20H2,1H3/t22-/m1/s1
• InChIKey: PYEMKSNKGAFLDN-JOCHJYFZSA-N
• XLogP: 2.18
• TPSA: 111.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The IUPAC name of 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 134451391) is 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one.

What is the SMILES notation for 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The canonical SMILES for 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N(CCO)Cc3cccnc3)cc2=O)CC1)c1ccccc1.

What is the InChIKey of 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

The InChIKey is PYEMKSNKGAFLDN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-22(24-7-3-2-4-8-24)16-26(35)31-12-9-28(37,10-13-31)20-33-21-30-25(17-27(33)36)32(14-15-34)19-23-6-5-11-29-18-23/h2-8,11,17-18,21-22,34,37H,9-10,12-16,19-20H2,1H3/t22-/m1/s1.

What are the key properties of 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one?

6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 505.62 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134451391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).