3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile

C22H17N5O2 — CID 155682689

IUPAC3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile
SMILESCC#CC(=O)N1CCOc2c1ccc1ncnc(NCc3cccc(C#N)c3)c21
InChIInChI=1S/C22H17N5O2/c1-2-4-19(28)27-9-10-29-21-18(27)8-7-17-20(21)22(26-14-25-17)24-13-16-6-3-5-15(11-16)12-23/h3,5-8,11,14H,9-10,13H2,1H3,(H,24,25,26)
InChIKeyVMEJOGKNNZGSLK-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.86
Rot. Bonds3

About 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile

3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile (PubChem CID 155682689) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile
PubChem CID155682689
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile
SMILESCC#CC(=O)N1CCOc2c1ccc1ncnc(NCc3cccc(C#N)c3)c21
InChIInChI=1S/C22H17N5O2/c1-2-4-19(28)27-9-10-29-21-18(27)8-7-17-20(21)22(26-14-25-17)24-13-16-6-3-5-15(11-16)12-23/h3,5-8,11,14H,9-10,13H2,1H3,(H,24,25,26)
InChIKeyVMEJOGKNNZGSLK-UHFFFAOYSA-N
XLogP2.86
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile (CID 155682689) is 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile is CC#CC(=O)N1CCOc2c1ccc1ncnc(NCc3cccc(C#N)c3)c21.
What is the InChIKey of 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile?
The InChIKey is VMEJOGKNNZGSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-2-4-19(28)27-9-10-29-21-18(27)8-7-17-20(21)22(26-14-25-17)24-13-16-6-3-5-15(11-16)12-23/h3,5-8,11,14H,9-10,13H2,1H3,(H,24,25,26).
What are the key properties of 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile?
3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile has a molecular weight of 383.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-but-2-ynoyl-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 155682689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).