acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine

C38H64BrN9O10 — CID 165061714

About acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine

acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine (PubChem CID 165061714) has the molecular formula C38H64BrN9O10 and a molecular weight of 886.89 g/mol. Its IUPAC name is acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine
• PubChem CID: 165061714
• Molecular Formula: C38H64BrN9O10
• Molecular Weight: 886.89 g/mol
• Exact Mass: 885.40
• IUPAC Name: acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine
• SMILES: CC#N.COC(CN)OC.COC(CNc1ncc(O[C@@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)cn1)OC.C[C@H]1CC(Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H30N4O5.C14H20BrN3O3.C4H11NO2.C2H3N/c1-12-7-13(11-22(12)17(23)27-18(2,3)4)26-14-8-19-16(20-9-14)21-10-15(24-5)25-6;1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4;1-6-4(3-5)7-2;1-2-3/h8-9,12-13,15H,7,10-11H2,1-6H3,(H,19,20,21);6-7,9-10H,5,8H2,1-4H3;4H,3,5H2,1-2H3;1H3/t12-,13+;9-,10?;;/m00../s1
• InChIKey: RHVQXYVHEIUQFL-HGJKALMLSA-N
• XLogP: 5.39
• TPSA: 227.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.89
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine?

The IUPAC name of acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine (CID 165061714) is acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine.

What is the SMILES notation for acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine?

The canonical SMILES for acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine is CC#N.COC(CN)OC.COC(CNc1ncc(O[C@@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)cn1)OC.C[C@H]1CC(Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine?

The InChIKey is RHVQXYVHEIUQFL-HGJKALMLSA-N. The full InChI is InChI=1S/C18H30N4O5.C14H20BrN3O3.C4H11NO2.C2H3N/c1-12-7-13(11-22(12)17(23)27-18(2,3)4)26-14-8-19-16(20-9-14)21-10-15(24-5)25-6;1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4;1-6-4(3-5)7-2;1-2-3/h8-9,12-13,15H,7,10-11H2,1-6H3,(H,19,20,21);6-7,9-10H,5,8H2,1-4H3;4H,3,5H2,1-2H3;1H3/t12-,13+;9-,10?;;/m00../s1.

What are the key properties of acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine?

acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine has a molecular weight of 886.89 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate;2,2-dimethoxyethanamine is sourced from PubChem (CID 165061714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).