(2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one

C13H19BrN4O2 — CID 94216254

IUPAC(2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one
SMILESCC[C@H](OC)C(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O2/c1-3-11(20-2)12(19)17-4-6-18(7-5-17)13-15-8-10(14)9-16-13/h8-9,11H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyYKSRGAXREXGZGB-NSHDSACASA-N
MW343.23 g/mol
LogP1.31
Rot. Bonds4

About (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one

(2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one (PubChem CID 94216254) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one
PubChem CID94216254
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name(2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one
SMILESCC[C@H](OC)C(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O2/c1-3-11(20-2)12(19)17-4-6-18(7-5-17)13-15-8-10(14)9-16-13/h8-9,11H,3-7H2,1-2H3/t11-/m0/s1
InChIKeyYKSRGAXREXGZGB-NSHDSACASA-N
XLogP1.31
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one?
The IUPAC name of (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one (CID 94216254) is (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one.
What is the SMILES notation for (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one?
The canonical SMILES for (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one is CC[C@H](OC)C(=O)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one?
The InChIKey is YKSRGAXREXGZGB-NSHDSACASA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-3-11(20-2)12(19)17-4-6-18(7-5-17)13-15-8-10(14)9-16-13/h8-9,11H,3-7H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one?
(2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one has a molecular weight of 343.23 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-methoxybutan-1-one is sourced from PubChem (CID 94216254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).