3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile

C19H21N5O — CID 57389406

IUPAC3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(C)C(=O)N1CCc2nc(Nc3cccc(C#N)c3)ncc2C1
InChIInChI=1S/C19H21N5O/c1-19(2,3)17(25)24-8-7-16-14(12-24)11-21-18(23-16)22-15-6-4-5-13(9-15)10-20/h4-6,9,11H,7-8,12H2,1-3H3,(H,21,22,23)
InChIKeyRKNMOJLFQVTFQC-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.02
Rot. Bonds2

About 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile

3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 57389406) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID57389406
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(C)C(=O)N1CCc2nc(Nc3cccc(C#N)c3)ncc2C1
InChIInChI=1S/C19H21N5O/c1-19(2,3)17(25)24-8-7-16-14(12-24)11-21-18(23-16)22-15-6-4-5-13(9-15)10-20/h4-6,9,11H,7-8,12H2,1-3H3,(H,21,22,23)
InChIKeyRKNMOJLFQVTFQC-UHFFFAOYSA-N
XLogP3.02
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 57389406) is 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile is CC(C)(C)C(=O)N1CCc2nc(Nc3cccc(C#N)c3)ncc2C1.
What is the InChIKey of 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is RKNMOJLFQVTFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-19(2,3)17(25)24-8-7-16-14(12-24)11-21-18(23-16)22-15-6-4-5-13(9-15)10-20/h4-6,9,11H,7-8,12H2,1-3H3,(H,21,22,23).
What are the key properties of 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile?
3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,2-dimethylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 57389406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).