5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one

C16H18N6O — CID 163679509

IUPAC5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
SMILESC=Nc1cc(NCc2ccc(=O)n(C)c2)n2ncc(CC)c2n1
InChIInChI=1S/C16H18N6O/c1-4-12-9-19-22-14(7-13(17-2)20-16(12)22)18-8-11-5-6-15(23)21(3)10-11/h5-7,9-10,18H,2,4,8H2,1,3H3
InChIKeyJJPSAXVFIGUYLL-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.93
Rot. Bonds5

About 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one

5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one (PubChem CID 163679509) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
PubChem CID163679509
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one
SMILESC=Nc1cc(NCc2ccc(=O)n(C)c2)n2ncc(CC)c2n1
InChIInChI=1S/C16H18N6O/c1-4-12-9-19-22-14(7-13(17-2)20-16(12)22)18-8-11-5-6-15(23)21(3)10-11/h5-7,9-10,18H,2,4,8H2,1,3H3
InChIKeyJJPSAXVFIGUYLL-UHFFFAOYSA-N
XLogP1.93
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one (CID 163679509) is 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one is C=Nc1cc(NCc2ccc(=O)n(C)c2)n2ncc(CC)c2n1.
What is the InChIKey of 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
The InChIKey is JJPSAXVFIGUYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-4-12-9-19-22-14(7-13(17-2)20-16(12)22)18-8-11-5-6-15(23)21(3)10-11/h5-7,9-10,18H,2,4,8H2,1,3H3.
What are the key properties of 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one?
5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one has a molecular weight of 310.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-ethyl-5-(methylideneamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 163679509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).