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

C13H17N3O2 — CID 168723382

IUPAC2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(CNC[C@H](C)O)nc2ccccn2c1=O
InChIInChI=1S/C13H17N3O2/c1-9(17)7-14-8-11-10(2)13(18)16-6-4-3-5-12(16)15-11/h3-6,9,14,17H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyZPYOXIZRLDHZPE-VIFPVBQESA-N
MW247.30 g/mol
LogP0.47
Rot. Bonds4

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

2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 168723382) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID168723382
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(CNC[C@H](C)O)nc2ccccn2c1=O
InChIInChI=1S/C13H17N3O2/c1-9(17)7-14-8-11-10(2)13(18)16-6-4-3-5-12(16)15-11/h3-6,9,14,17H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyZPYOXIZRLDHZPE-VIFPVBQESA-N
XLogP0.47
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.47
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]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one (CID 168723382) is 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one is Cc1c(CNC[C@H](C)O)nc2ccccn2c1=O.
What is the InChIKey of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ZPYOXIZRLDHZPE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(17)7-14-8-11-10(2)13(18)16-6-4-3-5-12(16)15-11/h3-6,9,14,17H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 247.30 g/mol, XLogP of 0.47, 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]-3-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 168723382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).