(3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one

C10H12BrN3O — CID 99791580

IUPAC(3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one
SMILESC[C@H]1CN(c2ncncc2Br)CCC1=O
InChIInChI=1S/C10H12BrN3O/c1-7-5-14(3-2-9(7)15)10-8(11)4-12-6-13-10/h4,6-7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyBLPZAUSXWZKLHB-ZETCQYMHSA-N
MW270.13 g/mol
LogP1.65
Rot. Bonds1

About (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one

(3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one (PubChem CID 99791580) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name(3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one
PubChem CID99791580
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name(3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one
SMILESC[C@H]1CN(c2ncncc2Br)CCC1=O
InChIInChI=1S/C10H12BrN3O/c1-7-5-14(3-2-9(7)15)10-8(11)4-12-6-13-10/h4,6-7H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyBLPZAUSXWZKLHB-ZETCQYMHSA-N
XLogP1.65
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one?
The IUPAC name of (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one (CID 99791580) is (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one.
What is the SMILES notation for (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one?
The canonical SMILES for (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one is C[C@H]1CN(c2ncncc2Br)CCC1=O.
What is the InChIKey of (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one?
The InChIKey is BLPZAUSXWZKLHB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-7-5-14(3-2-9(7)15)10-8(11)4-12-6-13-10/h4,6-7H,2-3,5H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one?
(3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one has a molecular weight of 270.13 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromopyrimidin-4-yl)-3-methylpiperidin-4-one is sourced from PubChem (CID 99791580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).