3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile

C20H19N5 — CID 3235253

IUPAC3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile
SMILESCN1CCN(c2ncnc3ccc(-c4cccc(C#N)c4)cc23)CC1
InChIInChI=1S/C20H19N5/c1-24-7-9-25(10-8-24)20-18-12-17(5-6-19(18)22-14-23-20)16-4-2-3-15(11-16)13-21/h2-6,11-12,14H,7-10H2,1H3
InChIKeyVKPASQCOSNQBDW-UHFFFAOYSA-N
MW329.41 g/mol
LogP2.92
Rot. Bonds2

About 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile

3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile (PubChem CID 3235253) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile
PubChem CID3235253
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile
SMILESCN1CCN(c2ncnc3ccc(-c4cccc(C#N)c4)cc23)CC1
InChIInChI=1S/C20H19N5/c1-24-7-9-25(10-8-24)20-18-12-17(5-6-19(18)22-14-23-20)16-4-2-3-15(11-16)13-21/h2-6,11-12,14H,7-10H2,1H3
InChIKeyVKPASQCOSNQBDW-UHFFFAOYSA-N
XLogP2.92
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile (CID 3235253) is 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile is CN1CCN(c2ncnc3ccc(-c4cccc(C#N)c4)cc23)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile?
The InChIKey is VKPASQCOSNQBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-24-7-9-25(10-8-24)20-18-12-17(5-6-19(18)22-14-23-20)16-4-2-3-15(11-16)13-21/h2-6,11-12,14H,7-10H2,1H3.
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile?
3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]benzonitrile is sourced from PubChem (CID 3235253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).