7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

C31H29Cl2N9O5S — CID 18337928

IUPAC7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
SMILESCC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)C4CNC(=O)N4)CC3)n21
InChIInChI=1S/C31H29Cl2N9O5S/c1-31(13-19-2-4-20(5-3-19)21-14-34-18-35-15-21)28(44)41(24-11-22(32)10-23(33)12-24)30-37-17-26(42(30)31)48(46,47)40-8-6-39(7-9-40)27(43)25-16-36-29(45)38-25/h2-5,10-12,14-15,17-18,25H,6-9,13,16H2,1H3,(H2,36,38,45)
InChIKeyBYJPJIROBPIMEG-UHFFFAOYSA-N
MW710.60 g/mol
LogP2.80
Rot. Bonds7

About 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one

7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (PubChem CID 18337928) has the molecular formula C31H29Cl2N9O5S and a molecular weight of 710.60 g/mol. Its IUPAC name is 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
PubChem CID18337928
Molecular FormulaC31H29Cl2N9O5S
Molecular Weight710.60 g/mol
Exact Mass709.14
IUPAC Name7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
SMILESCC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)C4CNC(=O)N4)CC3)n21
InChIInChI=1S/C31H29Cl2N9O5S/c1-31(13-19-2-4-20(5-3-19)21-14-34-18-35-15-21)28(44)41(24-11-22(32)10-23(33)12-24)30-37-17-26(42(30)31)48(46,47)40-8-6-39(7-9-40)27(43)25-16-36-29(45)38-25/h2-5,10-12,14-15,17-18,25H,6-9,13,16H2,1H3,(H2,36,38,45)
InChIKeyBYJPJIROBPIMEG-UHFFFAOYSA-N
XLogP2.80
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.60
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide
CID 18337811
(5R)-7-(3,5-dichlorophenyl)-5-methyl-3-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
CID 59923660
3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
CID 18337959
1-[(5R)-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-(214C)pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxamide
CID 56834752
3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-propyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
CID 18337839
3-(4-acetylpiperazin-1-yl)sulfonyl-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methylimidazo[1,2-a]imidazol-6-one
CID 18337952
1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid
CID 18337810
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-(4-propanoylpiperazin-1-yl)sulfonylimidazo[1,2-a]imidazol-6-one
CID 59923670
(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one
CID 142892294
methyl 3-[4-[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 18338101
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-(4-hydroxypiperidin-1-yl)sulfonyl-5-methylimidazo[1,2-a]imidazol-6-one
CID 11410955
1-[[1-[7-(3,5-dichlorophenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 20757785

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The IUPAC name of 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one (CID 18337928) is 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The canonical SMILES for 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is CC1(Cc2ccc(-c3cncnc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCN(C(=O)C4CNC(=O)N4)CC3)n21.
What is the InChIKey of 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
The InChIKey is BYJPJIROBPIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N9O5S/c1-31(13-19-2-4-20(5-3-19)21-14-34-18-35-15-21)28(44)41(24-11-22(32)10-23(33)12-24)30-37-17-26(42(30)31)48(46,47)40-8-6-39(7-9-40)27(43)25-16-36-29(45)38-25/h2-5,10-12,14-15,17-18,25H,6-9,13,16H2,1H3,(H2,36,38,45).
What are the key properties of 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one?
7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one has a molecular weight of 710.60 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dichlorophenyl)-5-methyl-3-[4-(2-oxoimidazolidine-4-carbonyl)piperazin-1-yl]sulfonyl-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 18337928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).