2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one

C12H15N3O2 — CID 168723362

IUPAC2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@H](O)CNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C12H15N3O2/c1-9(16)7-13-8-10-6-12(17)15-5-3-2-4-11(15)14-10/h2-6,9,13,16H,7-8H2,1H3/t9-/m0/s1
InChIKeyLQLQIYSGBWULOB-VIFPVBQESA-N
MW233.27 g/mol
LogP0.16
Rot. Bonds4

About 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 168723362) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID168723362
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESC[C@H](O)CNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C12H15N3O2/c1-9(16)7-13-8-10-6-12(17)15-5-3-2-4-11(15)14-10/h2-6,9,13,16H,7-8H2,1H3/t9-/m0/s1
InChIKeyLQLQIYSGBWULOB-VIFPVBQESA-N
XLogP0.16
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 168723362) is 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is C[C@H](O)CNCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LQLQIYSGBWULOB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(16)7-13-8-10-6-12(17)15-5-3-2-4-11(15)14-10/h2-6,9,13,16H,7-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 233.27 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 168723362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).