[2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate

C26H28Cl2N6O7S2 — CID 58101114

IUPAC[2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nc2n(CCN3CCN(S(C)(=O)=O)CC3)c3ccccc3n2c1=O
InChIInChI=1S/C26H28Cl2N6O7S2/c1-42(37,38)32-12-9-31(10-13-32)11-14-33-20-5-3-4-6-21(20)34-25(36)23(41-43(2,39)40)22(30-26(33)34)24(35)29-16-17-7-8-18(27)19(28)15-17/h3-8,15H,9-14,16H2,1-2H3,(H,29,35)
InChIKeyHHQKYUMPFTWCIK-UHFFFAOYSA-N
MW671.59 g/mol
LogP1.80
Rot. Bonds9

About [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate

[2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate (PubChem CID 58101114) has the molecular formula C26H28Cl2N6O7S2 and a molecular weight of 671.59 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate
PubChem CID58101114
Molecular FormulaC26H28Cl2N6O7S2
Molecular Weight671.59 g/mol
Exact Mass670.08
IUPAC Name[2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nc2n(CCN3CCN(S(C)(=O)=O)CC3)c3ccccc3n2c1=O
InChIInChI=1S/C26H28Cl2N6O7S2/c1-42(37,38)32-12-9-31(10-13-32)11-14-33-20-5-3-4-6-21(20)34-25(36)23(41-43(2,39)40)22(30-26(33)34)24(35)29-16-17-7-8-18(27)19(28)15-17/h3-8,15H,9-14,16H2,1-2H3,(H,29,35)
InChIKeyHHQKYUMPFTWCIK-UHFFFAOYSA-N
XLogP1.80
TPSA152.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.59
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58100973
4-{2-[2-(3,4-Dichloro-benzylcarbamoyl)-3-hydroxy-4-oxo-4H-benzo[4,5]imidazo[1,2-a]pyrimidin-10-yl]-ethyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 58100962
3-Hydroxy-4-oxo-10-(2-piperazin-1-yl-ethyl)-4,10-dihydro-benzo[4,5]imidazo[1,2-a]pyrimidine-2-carboxylic acid 3,4-dichloro-benzylamide
CID 58100986
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101063
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101064
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101079
10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101093
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101101
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101104
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101106
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101136
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101141

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate (CID 58101114) is [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate is CS(=O)(=O)Oc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nc2n(CCN3CCN(S(C)(=O)=O)CC3)c3ccccc3n2c1=O.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate?
The InChIKey is HHQKYUMPFTWCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O7S2/c1-42(37,38)32-12-9-31(10-13-32)11-14-33-20-5-3-4-6-21(20)34-25(36)23(41-43(2,39)40)22(30-26(33)34)24(35)29-16-17-7-8-18(27)19(28)15-17/h3-8,15H,9-14,16H2,1-2H3,(H,29,35).
What are the key properties of [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate?
[2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate has a molecular weight of 671.59 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methylcarbamoyl]-10-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-oxopyrimido[1,2-a]benzimidazol-3-yl] methanesulfonate is sourced from PubChem (CID 58101114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).