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

C54H56N4O7 — CID 44613593

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

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one (PubChem CID 44613593) has the molecular formula C54H56N4O7 and a molecular weight of 873.06 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one
• PubChem CID: 44613593
• Molecular Formula: C54H56N4O7
• Molecular Weight: 873.06 g/mol
• Exact Mass: 872.41
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one
• SMILES: COc1ccc(C(NCCCCNc2ccn([C@H]3C[C@H](O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)n2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C54H56N4O7/c1-61-45-27-21-41(22-28-45)53(39-15-7-4-8-16-39,40-17-9-5-10-18-40)56-35-14-13-34-55-50-33-36-58(52(60)57-50)51-37-48(59)49(65-51)38-64-54(42-19-11-6-12-20-42,43-23-29-46(62-2)30-24-43)44-25-31-47(63-3)32-26-44/h4-12,15-33,36,48-49,51,56,59H,13-14,34-35,37-38H2,1-3H3,(H,55,57,60)/t48-,49+,51+/m0/s1
• InChIKey: OPJTYJRZYGGXNR-GUPVCERZSA-N
• XLogP: 8.70
• TPSA: 125.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.06
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one (CID 44613593) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one.

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

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one is COc1ccc(C(NCCCCNc2ccn([C@H]3C[C@H](O)[C@@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c(=O)n2)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is OPJTYJRZYGGXNR-GUPVCERZSA-N. The full InChI is InChI=1S/C54H56N4O7/c1-61-45-27-21-41(22-28-45)53(39-15-7-4-8-16-39,40-17-9-5-10-18-40)56-35-14-13-34-55-50-33-36-58(52(60)57-50)51-37-48(59)49(65-51)38-64-54(42-19-11-6-12-20-42,43-23-29-46(62-2)30-24-43)44-25-31-47(63-3)32-26-44/h4-12,15-33,36,48-49,51,56,59H,13-14,34-35,37-38H2,1-3H3,(H,55,57,60)/t48-,49+,51+/m0/s1.

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

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one has a molecular weight of 873.06 g/mol, XLogP of 8.70, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-4-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]butylamino]pyrimidin-2-one is sourced from PubChem (CID 44613593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).