4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one

C31H34N4O5 — CID 11753081

About 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one

4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 11753081) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 11753081
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCCN)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H34N4O5/c1-38-25-14-12-24(13-15-25)31(22-8-4-2-5-9-22,23-10-6-3-7-11-23)39-21-27-26(36)20-29(40-27)35-19-16-28(33-18-17-32)34-30(35)37/h2-16,19,26-27,29,36H,17-18,20-21,32H2,1H3,(H,33,34,37)/t26-,27+,29+/m0/s1
• InChIKey: MJJYMZLLUSIPDE-YIKNKFAXSA-N
• XLogP: 3.28
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one (CID 11753081) is 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCCN)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is MJJYMZLLUSIPDE-YIKNKFAXSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-38-25-14-12-24(13-15-25)31(22-8-4-2-5-9-22,23-10-6-3-7-11-23)39-21-27-26(36)20-29(40-27)35-19-16-28(33-18-17-32)34-30(35)37/h2-16,19,26-27,29,36H,17-18,20-21,32H2,1H3,(H,33,34,37)/t26-,27+,29+/m0/s1.

What are the key properties of 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one?

4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 542.64 g/mol, XLogP of 3.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 11753081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).