1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone

C11H15BrN4O2 — CID 122621174

IUPAC1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone
SMILESC[C@H]1CN(C(=O)CO)CCN1c1ncc(Br)cn1
InChIInChI=1S/C11H15BrN4O2/c1-8-6-15(10(18)7-17)2-3-16(8)11-13-4-9(12)5-14-11/h4-5,8,17H,2-3,6-7H2,1H3/t8-/m0/s1
InChIKeyKZUXDCYNUSNGAM-QMMMGPOBSA-N
MW315.17 g/mol
LogP0.27
Rot. Bonds2

About 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone

1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone (PubChem CID 122621174) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone
PubChem CID122621174
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone
SMILESC[C@H]1CN(C(=O)CO)CCN1c1ncc(Br)cn1
InChIInChI=1S/C11H15BrN4O2/c1-8-6-15(10(18)7-17)2-3-16(8)11-13-4-9(12)5-14-11/h4-5,8,17H,2-3,6-7H2,1H3/t8-/m0/s1
InChIKeyKZUXDCYNUSNGAM-QMMMGPOBSA-N
XLogP0.27
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone (CID 122621174) is 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone is C[C@H]1CN(C(=O)CO)CCN1c1ncc(Br)cn1.
What is the InChIKey of 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone?
The InChIKey is KZUXDCYNUSNGAM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-8-6-15(10(18)7-17)2-3-16(8)11-13-4-9(12)5-14-11/h4-5,8,17H,2-3,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone?
1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone has a molecular weight of 315.17 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 122621174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).