3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile

C21H16N6 — CID 3233081

IUPAC3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile
SMILESCc1cnc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)cn1
InChIInChI=1S/C21H16N6/c1-14-10-24-18(11-23-14)12-25-21-19-8-17(5-6-20(19)26-13-27-21)16-4-2-3-15(7-16)9-22/h2-8,10-11,13H,12H2,1H3,(H,25,26,27)
InChIKeySRKVNEMICCUKKM-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.88
Rot. Bonds4

About 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile

3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile (PubChem CID 3233081) has the molecular formula C21H16N6 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile
PubChem CID3233081
Molecular FormulaC21H16N6
Molecular Weight352.40 g/mol
Exact Mass352.14
IUPAC Name3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile
SMILESCc1cnc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)cn1
InChIInChI=1S/C21H16N6/c1-14-10-24-18(11-23-14)12-25-21-19-8-17(5-6-20(19)26-13-27-21)16-4-2-3-15(7-16)9-22/h2-8,10-11,13H,12H2,1H3,(H,25,26,27)
InChIKeySRKVNEMICCUKKM-UHFFFAOYSA-N
XLogP3.88
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile?
The IUPAC name of 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile (CID 3233081) is 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile?
The canonical SMILES for 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile is Cc1cnc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)cn1.
What is the InChIKey of 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile?
The InChIKey is SRKVNEMICCUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6/c1-14-10-24-18(11-23-14)12-25-21-19-8-17(5-6-20(19)26-13-27-21)16-4-2-3-15(7-16)9-22/h2-8,10-11,13H,12H2,1H3,(H,25,26,27).
What are the key properties of 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile?
3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile has a molecular weight of 352.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile is sourced from PubChem (CID 3233081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).