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

C40H42Cl4N8O2 — CID 158062190

IUPAC3-(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
SMILESCCN1CCN(Cc2nccccccc(=O)n2-c2c(Cl)cccc2Cl)CC1.O=c1c2ccccc2nc(CN2CCNCC2)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H24Cl2N4O.C19H18Cl2N4O/c1-2-25-12-14-26(15-13-25)16-19-24-11-6-4-3-5-10-20(28)27(19)21-17(22)8-7-9-18(21)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/h3-11H,2,12-16H2,1H3;1-7,22H,8-12H2/b4-3-,10-5+,11-6+,24-19-;
InChIKeyFKUAQJMWMFOLPP-GNYHWLSBSA-N
MW808.64 g/mol
LogP6.90
Rot. Bonds7

About 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

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 (PubChem CID 158062190) has the molecular formula C40H42Cl4N8O2 and a molecular weight of 808.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158062190
Molecular FormulaC40H42Cl4N8O2
Molecular Weight808.64 g/mol
Exact Mass806.22
IUPAC Name3-(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
SMILESCCN1CCN(Cc2nccccccc(=O)n2-c2c(Cl)cccc2Cl)CC1.O=c1c2ccccc2nc(CN2CCNCC2)n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H24Cl2N4O.C19H18Cl2N4O/c1-2-25-12-14-26(15-13-25)16-19-24-11-6-4-3-5-10-20(28)27(19)21-17(22)8-7-9-18(21)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/h3-11H,2,12-16H2,1H3;1-7,22H,8-12H2/b4-3-,10-5+,11-6+,24-19-;
InChIKeyFKUAQJMWMFOLPP-GNYHWLSBSA-N
XLogP6.90
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.64
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
3-ethyl-2-(piperazin-1-ylmethyl)imidazo[4,5-b]pyridine
CID 63757473
2-(azepan-1-ylmethyl)-3-(4-fluorophenyl)quinazolin-4-one
CID 991488
3-(4-chloro-2-ethoxyphenyl)-6-phenyl-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045004
2-[(4-ethylpiperazin-1-yl)methyl]-4-oxo-3-phenylquinazoline-6-carboxylic acid
CID 57339119
3-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)-2-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 139668286
1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
3-(4-methylphenyl)-2-(piperazin-1-ylmethyl)imidazo[4,5-b]pyridine
CID 53299080
7-amino-3-(4-chloro-2-ethoxyphenyl)-6-fluoro-2-(piperazin-1-ylmethyl)quinazolin-4-one
CID 178045105

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(Cc2nccccccc(=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]-1,3-diazecin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is FKUAQJMWMFOLPP-GNYHWLSBSA-N. The full InChI is InChI=1S/C21H24Cl2N4O.C19H18Cl2N4O/c1-2-25-12-14-26(15-13-25)16-19-24-11-6-4-3-5-10-20(28)27(19)21-17(22)8-7-9-18(21)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/h3-11H,2,12-16H2,1H3;1-7,22H,8-12H2/b4-3-,10-5+,11-6+,24-19-;.
What are the key properties of 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?
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 has a molecular weight of 808.64 g/mol, XLogP of 6.90, 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]-1,3-diazecin-4-one;3-(2,6-dichlorophenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 158062190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).