6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H14N6O2 — CID 167784198

IUPAC6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCN1C(=O)COc2cc(NCc3cnc4c(C#N)cnn4c3)ccc21
InChIInChI=1S/C17H14N6O2/c1-22-14-3-2-13(4-15(14)25-10-16(22)24)19-6-11-7-20-17-12(5-18)8-21-23(17)9-11/h2-4,7-9,19H,6,10H2,1H3
InChIKeyRDFZNTFMCYNYDK-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.57
Rot. Bonds3

About 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 167784198) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID167784198
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCN1C(=O)COc2cc(NCc3cnc4c(C#N)cnn4c3)ccc21
InChIInChI=1S/C17H14N6O2/c1-22-14-3-2-13(4-15(14)25-10-16(22)24)19-6-11-7-20-17-12(5-18)8-21-23(17)9-11/h2-4,7-9,19H,6,10H2,1H3
InChIKeyRDFZNTFMCYNYDK-UHFFFAOYSA-N
XLogP1.57
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 167784198) is 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CN1C(=O)COc2cc(NCc3cnc4c(C#N)cnn4c3)ccc21.
What is the InChIKey of 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is RDFZNTFMCYNYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c1-22-14-3-2-13(4-15(14)25-10-16(22)24)19-6-11-7-20-17-12(5-18)8-21-23(17)9-11/h2-4,7-9,19H,6,10H2,1H3.
What are the key properties of 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 334.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]methyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 167784198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).