1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one

C13H19BrN4O2 — CID 75383907

IUPAC1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(Nc2ncc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O2/c1-20-7-4-12(19)18-5-2-11(3-6-18)17-13-15-8-10(14)9-16-13/h8-9,11H,2-7H2,1H3,(H,15,16,17)
InChIKeyUAIUWACNXHBFOY-UHFFFAOYSA-N
MW343.23 g/mol
LogP1.68
Rot. Bonds5

About 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one

1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 75383907) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one
PubChem CID75383907
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(Nc2ncc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O2/c1-20-7-4-12(19)18-5-2-11(3-6-18)17-13-15-8-10(14)9-16-13/h8-9,11H,2-7H2,1H3,(H,15,16,17)
InChIKeyUAIUWACNXHBFOY-UHFFFAOYSA-N
XLogP1.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one (CID 75383907) is 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC(Nc2ncc(Br)cn2)CC1.
What is the InChIKey of 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is UAIUWACNXHBFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-20-7-4-12(19)18-5-2-11(3-6-18)17-13-15-8-10(14)9-16-13/h8-9,11H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one?
1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 343.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromopyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 75383907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).