4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile

C20H17N5O2 — CID 112932034

About 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112932034) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 112932034
• Molecular Formula: C20H17N5O2
• Molecular Weight: 359.39 g/mol
• Exact Mass: 359.14
• IUPAC Name: 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc(C#N)cc2)n1
• InChI: InChI=1S/C20H17N5O2/c1-13-10-19(23-16-6-7-17-18(11-16)27-9-8-26-17)25-20(22-13)24-15-4-2-14(12-21)3-5-15/h2-7,10-11H,8-9H2,1H3,(H2,22,23,24,25)
• InChIKey: VFNNLLFWMKSJQX-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.39
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112932034) is 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc(C#N)cc2)n1.

What is the InChIKey of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile?

The InChIKey is VFNNLLFWMKSJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13-10-19(23-16-6-7-17-18(11-16)27-9-8-26-17)25-20(22-13)24-15-4-2-14(12-21)3-5-15/h2-7,10-11H,8-9H2,1H3,(H2,22,23,24,25).

What are the key properties of 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile?

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112932034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).