4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C32H36N4O6 — CID 13008480

About 4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 13008480) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 13008480
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: 4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCCN)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H36N4O6/c1-39-25-12-8-23(9-13-25)32(22-6-4-3-5-7-22,24-10-14-26(40-2)15-11-24)41-21-28-27(37)20-30(42-28)36-19-16-29(34-18-17-33)35-31(36)38/h3-16,19,27-28,30,37H,17-18,20-21,33H2,1-2H3,(H,34,35,38)/t27-,28+,30+/m0/s1
• InChIKey: KRJIFMVYGMFAOY-PKZQBKLLSA-N
• XLogP: 3.29
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 13008480) is 4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

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

The canonical SMILES for 4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCCN)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is KRJIFMVYGMFAOY-PKZQBKLLSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-39-25-12-8-23(9-13-25)32(22-6-4-3-5-7-22,24-10-14-26(40-2)15-11-24)41-21-28-27(37)20-30(42-28)36-19-16-29(34-18-17-33)35-31(36)38/h3-16,19,27-28,30,37H,17-18,20-21,33H2,1-2H3,(H,34,35,38)/t27-,28+,30+/m0/s1.

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

4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 572.66 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 13008480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).