4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine

C33H33ClN2O4 — CID 134931384

About 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine

4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine (PubChem CID 134931384) has the molecular formula C33H33ClN2O4 and a molecular weight of 557.09 g/mol. Its IUPAC name is 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine.

Molecular Properties

• Compound Name: 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine
• PubChem CID: 134931384
• Molecular Formula: C33H33ClN2O4
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.21
• IUPAC Name: 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine
• SMILES: Cc1nc(Cl)cc(CC2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)n1
• InChI: InChI=1S/C33H33ClN2O4/c1-22-35-26(20-29(34)36-22)19-27-30-31(40-32(2,3)39-30)28(38-27)21-37-33(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,20,27-28,30-31H,19,21H2,1-3H3/t27?,28-,30+,31-/m1/s1
• InChIKey: POTPMYHZJCUYAU-LFXYWRJQSA-N
• XLogP: 6.28
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine?

The IUPAC name of 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine (CID 134931384) is 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine.

What is the SMILES notation for 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine?

The canonical SMILES for 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine is Cc1nc(Cl)cc(CC2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)n1.

What is the InChIKey of 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine?

The InChIKey is POTPMYHZJCUYAU-LFXYWRJQSA-N. The full InChI is InChI=1S/C33H33ClN2O4/c1-22-35-26(20-29(34)36-22)19-27-30-31(40-32(2,3)39-30)28(38-27)21-37-33(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,20,27-28,30-31H,19,21H2,1-3H3/t27?,28-,30+,31-/m1/s1.

What are the key properties of 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine?

4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine has a molecular weight of 557.09 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine is sourced from PubChem (CID 134931384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).