2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one

C16H21N5O2 — CID 21472324

IUPAC2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one
SMILESO=C1CC=NC2=C1CCC(CNCCCNc1ncccn1)O2
InChIInChI=1S/C16H21N5O2/c22-14-5-10-18-15-13(14)4-3-12(23-15)11-17-6-1-7-19-16-20-8-2-9-21-16/h2,8-10,12,17H,1,3-7,11H2,(H,19,20,21)
InChIKeyXHPOVHCWZVEMAW-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.30
Rot. Bonds7

About 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one

2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one (PubChem CID 21472324) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one
PubChem CID21472324
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one
SMILESO=C1CC=NC2=C1CCC(CNCCCNc1ncccn1)O2
InChIInChI=1S/C16H21N5O2/c22-14-5-10-18-15-13(14)4-3-12(23-15)11-17-6-1-7-19-16-20-8-2-9-21-16/h2,8-10,12,17H,1,3-7,11H2,(H,19,20,21)
InChIKeyXHPOVHCWZVEMAW-UHFFFAOYSA-N
XLogP1.30
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one?
The IUPAC name of 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one (CID 21472324) is 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one.
What is the SMILES notation for 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one?
The canonical SMILES for 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one is O=C1CC=NC2=C1CCC(CNCCCNc1ncccn1)O2.
What is the InChIKey of 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one?
The InChIKey is XHPOVHCWZVEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-14-5-10-18-15-13(14)4-3-12(23-15)11-17-6-1-7-19-16-20-8-2-9-21-16/h2,8-10,12,17H,1,3-7,11H2,(H,19,20,21).
What are the key properties of 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one?
2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one has a molecular weight of 315.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-2,3,4,6-tetrahydropyrano[2,3-b]pyridin-5-one is sourced from PubChem (CID 21472324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).