[[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate

C27H32N4O5 — CID 174674074

About [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate

[[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate (PubChem CID 174674074) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate.

Molecular Properties

• Compound Name: [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate
• PubChem CID: 174674074
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate
• SMILES: CC(=O)ONC(=O)c1nc(CC2CCN(C3(CO)C=CC(c4ccccc4)=CC3)CC2)nc(C)c1O
• InChI: InChI=1S/C27H32N4O5/c1-18-25(34)24(26(35)30-36-19(2)33)29-23(28-18)16-20-10-14-31(15-11-20)27(17-32)12-8-22(9-13-27)21-6-4-3-5-7-21/h3-9,12,20,32,34H,10-11,13-17H2,1-2H3,(H,30,35)
• InChIKey: WEVPQJJMARETLO-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate?

The IUPAC name of [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate (CID 174674074) is [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate.

What is the SMILES notation for [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate?

The canonical SMILES for [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate is CC(=O)ONC(=O)c1nc(CC2CCN(C3(CO)C=CC(c4ccccc4)=CC3)CC2)nc(C)c1O.

What is the InChIKey of [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate?

The InChIKey is WEVPQJJMARETLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-18-25(34)24(26(35)30-36-19(2)33)29-23(28-18)16-20-10-14-31(15-11-20)27(17-32)12-8-22(9-13-27)21-6-4-3-5-7-21/h3-9,12,20,32,34H,10-11,13-17H2,1-2H3,(H,30,35).

What are the key properties of [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate?

[[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate has a molecular weight of 492.58 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-hydroxy-2-[[1-[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino] acetate is sourced from PubChem (CID 174674074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).