3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile

C21H21N5O — CID 141154107

IUPAC3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile
SMILESCc1ccccc1-n1cnc2c(C#N)cc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C21H21N5O/c1-15-5-3-4-6-19(15)26-14-23-20-16(13-22)11-17(12-18(20)21(26)27)25-9-7-24(2)8-10-25/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyWRGCPENOFUVROY-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.32
Rot. Bonds2

About 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile

3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile (PubChem CID 141154107) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile.

Molecular Properties

Compound Name3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile
PubChem CID141154107
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile
SMILESCc1ccccc1-n1cnc2c(C#N)cc(N3CCN(C)CC3)cc2c1=O
InChIInChI=1S/C21H21N5O/c1-15-5-3-4-6-19(15)26-14-23-20-16(13-22)11-17(12-18(20)21(26)27)25-9-7-24(2)8-10-25/h3-6,11-12,14H,7-10H2,1-2H3
InChIKeyWRGCPENOFUVROY-UHFFFAOYSA-N
XLogP2.32
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile?
The IUPAC name of 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile (CID 141154107) is 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile.
What is the SMILES notation for 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile?
The canonical SMILES for 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile is Cc1ccccc1-n1cnc2c(C#N)cc(N3CCN(C)CC3)cc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile?
The InChIKey is WRGCPENOFUVROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-15-5-3-4-6-19(15)26-14-23-20-16(13-22)11-17(12-18(20)21(26)27)25-9-7-24(2)8-10-25/h3-6,11-12,14H,7-10H2,1-2H3.
What are the key properties of 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile?
3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-4-oxoquinazoline-8-carbonitrile is sourced from PubChem (CID 141154107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).