3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

C40H40Cl4N8O2 — CID 143270235

IUPAC3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCN1CCN(Cc2nc3ccccc3c(=O)n2-c2c(Cl)cccc2Cl)CC1.O=c1c2ccccc2nc(CN2CCNCC2)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H22Cl2N4O.C19H18Cl2N4O/c1-2-25-10-12-26(13-11-25)14-19-24-18-9-4-3-6-15(18)21(28)27(19)20-16(22)7-5-8-17(20)23;20-14-5-3-6-15(21)18(14)25-17(12-24-10-8-22-9-11-24)23-16-7-2-1-4-13(16)19(25)26/h3-9H,2,10-14H2,1H3;1-7,22H,8-12H2
InChIKeyLPFCJARYCMWSEH-UHFFFAOYSA-N
MW806.63 g/mol
LogP6.93
Rot. Bonds7

About 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 143270235) has the molecular formula C40H40Cl4N8O2 and a molecular weight of 806.63 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID143270235
Molecular FormulaC40H40Cl4N8O2
Molecular Weight806.63 g/mol
Exact Mass804.20
IUPAC Name3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCCN1CCN(Cc2nc3ccccc3c(=O)n2-c2c(Cl)cccc2Cl)CC1.O=c1c2ccccc2nc(CN2CCNCC2)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H22Cl2N4O.C19H18Cl2N4O/c1-2-25-10-12-26(13-11-25)14-19-24-18-9-4-3-6-15(18)21(28)27(19)20-16(22)7-5-8-17(20)23;20-14-5-3-6-15(21)18(14)25-17(12-24-10-8-22-9-11-24)23-16-7-2-1-4-13(16)19(25)26/h3-9H,2,10-14H2,1H3;1-7,22H,8-12H2
InChIKeyLPFCJARYCMWSEH-UHFFFAOYSA-N
XLogP6.93
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.63
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one with MolForge

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Related Compounds

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-butoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045110
3-(2,6-dichlorophenyl)-2-(2-methylpropyl)quinazolin-4-one
CID 802442
3-ethyl-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
CID 92589760
2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
CID 991488
2-[(4-ethylpiperazin-1-yl)methyl]-4-oxo-3-phenylquinazoline-6-carboxylic acid
CID 57339119
1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045004
3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 139668286
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045105
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-piperazin-1-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one;hydrochloride
CID 169451021

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 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) is 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one is CCN1CCN(Cc2nc3ccccc3c(=O)n2-c2c(Cl)cccc2Cl)CC1.O=c1c2ccccc2nc(CN2CCNCC2)n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is LPFCJARYCMWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O.C19H18Cl2N4O/c1-2-25-10-12-26(13-11-25)14-19-24-18-9-4-3-6-15(18)21(28)27(19)20-16(22)7-5-8-17(20)23;20-14-5-3-6-15(21)18(14)25-17(12-24-10-8-22-9-11-24)23-16-7-2-1-4-13(16)19(25)26/h3-9H,2,10-14H2,1H3;1-7,22H,8-12H2.
What are the key properties of 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 806.63 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]quinazolin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 143270235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).