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

C12H13F2N3O2 — CID 106175986

IUPAC2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCC(F)(F)CO)nc2ccccn12
InChIInChI=1S/C12H13F2N3O2/c13-12(14,8-18)7-15-6-9-5-11(19)17-4-2-1-3-10(17)16-9/h1-5,15,18H,6-8H2
InChIKeyIXPXPMRHXFUUAJ-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.41
Rot. Bonds5

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

2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 106175986) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID106175986
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Name2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CNCC(F)(F)CO)nc2ccccn12
InChIInChI=1S/C12H13F2N3O2/c13-12(14,8-18)7-15-6-9-5-11(19)17-4-2-1-3-10(17)16-9/h1-5,15,18H,6-8H2
InChIKeyIXPXPMRHXFUUAJ-UHFFFAOYSA-N
XLogP0.41
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 106175986) is 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CNCC(F)(F)CO)nc2ccccn12.
What is the InChIKey of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is IXPXPMRHXFUUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c13-12(14,8-18)7-15-6-9-5-11(19)17-4-2-1-3-10(17)16-9/h1-5,15,18H,6-8H2.
What are the key properties of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 269.25 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 106175986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).