N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide

C32H37ClN5O5P — CID 140892952

About N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide

N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide (PubChem CID 140892952) has the molecular formula C32H37ClN5O5P and a molecular weight of 638.11 g/mol. Its IUPAC name is N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide
• PubChem CID: 140892952
• Molecular Formula: C32H37ClN5O5P
• Molecular Weight: 638.11 g/mol
• Exact Mass: 637.22
• IUPAC Name: N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide
• SMILES: CC(=O)NC1C=CN(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](COP(=O)(Cl)N(C)C)O2)C(=O)N1
• InChI: InChI=1S/C32H37ClN5O5P/c1-24(39)34-29-19-20-38(31(40)35-29)30-22-37(21-28(43-30)23-42-44(33,41)36(2)3)32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20,28-30H,21-23H2,1-3H3,(H,34,39)(H,35,40)/t28-,29?,30?,44?/m0/s1
• InChIKey: GYVIOZWUSSYHJY-KGNFSSSWSA-N
• XLogP: 4.93
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.11
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide?

The IUPAC name of N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide (CID 140892952) is N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide.

What is the SMILES notation for N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide?

The canonical SMILES for N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide is CC(=O)NC1C=CN(C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](COP(=O)(Cl)N(C)C)O2)C(=O)N1.

What is the InChIKey of N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide?

The InChIKey is GYVIOZWUSSYHJY-KGNFSSSWSA-N. The full InChI is InChI=1S/C32H37ClN5O5P/c1-24(39)34-29-19-20-38(31(40)35-29)30-22-37(21-28(43-30)23-42-44(33,41)36(2)3)32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-20,28-30H,21-23H2,1-3H3,(H,34,39)(H,35,40)/t28-,29?,30?,44?/m0/s1.

What are the key properties of N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide?

N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide has a molecular weight of 638.11 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide is sourced from PubChem (CID 140892952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).