tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C14H20BrClN4O2 — CID 58423743

IUPACtert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc(Cl)ncc2Br)C1
InChIInChI=1S/C14H20BrClN4O2/c1-14(2,3)22-13(21)20-5-4-9(8-20)6-17-11-10(15)7-18-12(16)19-11/h7,9H,4-6,8H2,1-3H3,(H,17,18,19)
InChIKeyWJQKHONBRBGBEO-UHFFFAOYSA-N
MW391.70 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58423743) has the molecular formula C14H20BrClN4O2 and a molecular weight of 391.70 g/mol. Its IUPAC name is tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID58423743
Molecular FormulaC14H20BrClN4O2
Molecular Weight391.70 g/mol
Exact Mass390.05
IUPAC Nametert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc(Cl)ncc2Br)C1
InChIInChI=1S/C14H20BrClN4O2/c1-14(2,3)22-13(21)20-5-4-9(8-20)6-17-11-10(15)7-18-12(16)19-11/h7,9H,4-6,8H2,1-3H3,(H,17,18,19)
InChIKeyWJQKHONBRBGBEO-UHFFFAOYSA-N
XLogP3.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.70
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 58423743) is tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2nc(Cl)ncc2Br)C1.
What is the InChIKey of tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WJQKHONBRBGBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN4O2/c1-14(2,3)22-13(21)20-5-4-9(8-20)6-17-11-10(15)7-18-12(16)19-11/h7,9H,4-6,8H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 391.70 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58423743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).