propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate

C13H19BrN4O2 — CID 56789116

IUPACpropan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Nc2ncc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O2/c1-9(2)20-13(19)18-5-3-11(4-6-18)17-12-15-7-10(14)8-16-12/h7-9,11H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyCSWZGJPKEVOWHW-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.66
Rot. Bonds3

About propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate

propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate (PubChem CID 56789116) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate
PubChem CID56789116
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Namepropan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Nc2ncc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O2/c1-9(2)20-13(19)18-5-3-11(4-6-18)17-12-15-7-10(14)8-16-12/h7-9,11H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyCSWZGJPKEVOWHW-UHFFFAOYSA-N
XLogP2.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate (CID 56789116) is propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Nc2ncc(Br)cn2)CC1.
What is the InChIKey of propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is CSWZGJPKEVOWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-9(2)20-13(19)18-5-3-11(4-6-18)17-12-15-7-10(14)8-16-12/h7-9,11H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate?
propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 343.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 56789116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).