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

C13H19BrN4O2 — CID 79204212

IUPAC1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one
SMILESCC(O)CCC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O2/c1-10(19)2-3-12(20)17-4-6-18(7-5-17)13-15-8-11(14)9-16-13/h8-10,19H,2-7H2,1H3
InChIKeyCRCATPFMJXDUID-UHFFFAOYSA-N
MW343.23 g/mol
LogP1.05
Rot. Bonds4

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

1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one (PubChem CID 79204212) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one
PubChem CID79204212
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one
SMILESCC(O)CCC(=O)N1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O2/c1-10(19)2-3-12(20)17-4-6-18(7-5-17)13-15-8-11(14)9-16-13/h8-10,19H,2-7H2,1H3
InChIKeyCRCATPFMJXDUID-UHFFFAOYSA-N
XLogP1.05
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.05
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)piperazin-1-yl]-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one (CID 79204212) is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one is CC(O)CCC(=O)N1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one?
The InChIKey is CRCATPFMJXDUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-10(19)2-3-12(20)17-4-6-18(7-5-17)13-15-8-11(14)9-16-13/h8-10,19H,2-7H2,1H3.
What are the key properties of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one?
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-hydroxypentan-1-one has a molecular weight of 343.23 g/mol, XLogP of 1.05, 4 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)piperazin-1-yl]-4-hydroxypentan-1-one is sourced from PubChem (CID 79204212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).