tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate

C18H30N4O5 — CID 154675931

IUPACtert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate
SMILESCOC(CNc1ncc(OC2CC(C)N(C(=O)OC(C)(C)C)C2)cn1)OC
InChIInChI=1S/C18H30N4O5/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/h8-9,12-13,15H,7,10-11H2,1-6H3,(H,19,20,21)
InChIKeyAFNIZHXYPAHCQL-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.28
Rot. Bonds7

About tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate

tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 154675931) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate
PubChem CID154675931
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Nametert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate
SMILESCOC(CNc1ncc(OC2CC(C)N(C(=O)OC(C)(C)C)C2)cn1)OC
InChIInChI=1S/C18H30N4O5/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/h8-9,12-13,15H,7,10-11H2,1-6H3,(H,19,20,21)
InChIKeyAFNIZHXYPAHCQL-UHFFFAOYSA-N
XLogP2.28
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate (CID 154675931) is tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate is COC(CNc1ncc(OC2CC(C)N(C(=O)OC(C)(C)C)C2)cn1)OC.
What is the InChIKey of tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is AFNIZHXYPAHCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5/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/h8-9,12-13,15H,7,10-11H2,1-6H3,(H,19,20,21).
What are the key properties of tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate?
tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,2-dimethoxyethylamino)pyrimidin-5-yl]oxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154675931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).