(3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one

C11H15BrN4O2 — CID 171359957

IUPAC(3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one
SMILESO=C1[C@@H](Nc2ncc(Br)cn2)CCCN1CCO
InChIInChI=1S/C11H15BrN4O2/c12-8-6-13-11(14-7-8)15-9-2-1-3-16(4-5-17)10(9)18/h6-7,9,17H,1-5H2,(H,13,14,15)/t9-/m0/s1
InChIKeyGBBLBLQEXDKYBE-VIFPVBQESA-N
MW315.17 g/mol
LogP0.63
Rot. Bonds4

About (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one

(3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one (PubChem CID 171359957) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one
PubChem CID171359957
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name(3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one
SMILESO=C1[C@@H](Nc2ncc(Br)cn2)CCCN1CCO
InChIInChI=1S/C11H15BrN4O2/c12-8-6-13-11(14-7-8)15-9-2-1-3-16(4-5-17)10(9)18/h6-7,9,17H,1-5H2,(H,13,14,15)/t9-/m0/s1
InChIKeyGBBLBLQEXDKYBE-VIFPVBQESA-N
XLogP0.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one (CID 171359957) is (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one is O=C1[C@@H](Nc2ncc(Br)cn2)CCCN1CCO.
What is the InChIKey of (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one?
The InChIKey is GBBLBLQEXDKYBE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15BrN4O2/c12-8-6-13-11(14-7-8)15-9-2-1-3-16(4-5-17)10(9)18/h6-7,9,17H,1-5H2,(H,13,14,15)/t9-/m0/s1.
What are the key properties of (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one?
(3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one has a molecular weight of 315.17 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-bromopyrimidin-2-yl)amino]-1-(2-hydroxyethyl)piperidin-2-one is sourced from PubChem (CID 171359957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).