8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one

C13H16BrN3O2 — CID 156822354

IUPAC8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(CNC[C@H](C)O)nc2cc(Br)ccn2c1=O
InChIInChI=1S/C13H16BrN3O2/c1-8(18)6-15-7-11-9(2)13(19)17-4-3-10(14)5-12(17)16-11/h3-5,8,15,18H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyDYYXWDYQQYWPFD-QMMMGPOBSA-N
MW326.19 g/mol
LogP1.24
Rot. Bonds4

About 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one

8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 156822354) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID156822354
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(CNC[C@H](C)O)nc2cc(Br)ccn2c1=O
InChIInChI=1S/C13H16BrN3O2/c1-8(18)6-15-7-11-9(2)13(19)17-4-3-10(14)5-12(17)16-11/h3-5,8,15,18H,6-7H2,1-2H3/t8-/m0/s1
InChIKeyDYYXWDYQQYWPFD-QMMMGPOBSA-N
XLogP1.24
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one (CID 156822354) is 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one is Cc1c(CNC[C@H](C)O)nc2cc(Br)ccn2c1=O.
What is the InChIKey of 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DYYXWDYQQYWPFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8(18)6-15-7-11-9(2)13(19)17-4-3-10(14)5-12(17)16-11/h3-5,8,15,18H,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 326.19 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 156822354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).