3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one

C25H31ClN6O — CID 139668286

IUPAC3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCN1CCN(Cc2nc3c(N4CCN(C)CC4)cccc3c(=O)n2-c2ccccc2Cl)CC1
InChIInChI=1S/C25H31ClN6O/c1-28-10-14-30(15-11-28)18-23-27-24-19(25(33)32(23)21-8-4-3-7-20(21)26)6-5-9-22(24)31-16-12-29(2)13-17-31/h3-9H,10-18H2,1-2H3
InChIKeyWFGGILCWNFAASG-UHFFFAOYSA-N
MW467.02 g/mol
LogP2.54
Rot. Bonds4

About 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one

3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 139668286) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID139668286
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCN1CCN(Cc2nc3c(N4CCN(C)CC4)cccc3c(=O)n2-c2ccccc2Cl)CC1
InChIInChI=1S/C25H31ClN6O/c1-28-10-14-30(15-11-28)18-23-27-24-19(25(33)32(23)21-8-4-3-7-20(21)26)6-5-9-22(24)31-16-12-29(2)13-17-31/h3-9H,10-18H2,1-2H3
InChIKeyWFGGILCWNFAASG-UHFFFAOYSA-N
XLogP2.54
TPSA47.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-3-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)quinazolin-4-one
CID 155517633
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39975394
8-chloro-4-(4-methylpiperazin-1-yl)cinnoline
CID 20922963
3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 143270235
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-hydroxy-1-methylpyridin-4-one
CID 82017846
ethyl 3-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 14653307
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-6H-imidazo[1,2-c]quinazolin-5-one
CID 135529922
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 171701082
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(4-methylpiperazin-1-yl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 72950553
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-methylquinoxalin-2-one
CID 139617049
3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-diazecin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 158062190
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (CID 139668286) is 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is CN1CCN(Cc2nc3c(N4CCN(C)CC4)cccc3c(=O)n2-c2ccccc2Cl)CC1.
What is the InChIKey of 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is WFGGILCWNFAASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-28-10-14-30(15-11-28)18-23-27-24-19(25(33)32(23)21-8-4-3-7-20(21)26)6-5-9-22(24)31-16-12-29(2)13-17-31/h3-9H,10-18H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 467.02 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 139668286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).