10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

C26H26Cl2N6O4 — CID 58101093

IUPAC10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCC(=O)N1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1
InChIInChI=1S/C26H26Cl2N6O4/c1-16(35)32-11-8-31(9-12-32)10-13-33-20-4-2-3-5-21(20)34-25(38)23(36)22(30-26(33)34)24(37)29-15-17-6-7-18(27)19(28)14-17/h2-7,14,36H,8-13,15H2,1H3,(H,29,37)
InChIKeyIZDFQSMNTSLJSH-UHFFFAOYSA-N
MW557.44 g/mol
LogP2.76
Rot. Bonds6

About 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101093) has the molecular formula C26H26Cl2N6O4 and a molecular weight of 557.44 g/mol. Its IUPAC name is 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101093
Molecular FormulaC26H26Cl2N6O4
Molecular Weight557.44 g/mol
Exact Mass556.14
IUPAC Name10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCC(=O)N1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1
InChIInChI=1S/C26H26Cl2N6O4/c1-16(35)32-11-8-31(9-12-32)10-13-33-20-4-2-3-5-21(20)34-25(38)23(36)22(30-26(33)34)24(37)29-15-17-6-7-18(27)19(28)14-17/h2-7,14,36H,8-13,15H2,1H3,(H,29,37)
InChIKeyIZDFQSMNTSLJSH-UHFFFAOYSA-N
XLogP2.76
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 44533451
10-[(2,3-Dichlorophenyl)methyl]-2-morpholin-4-ylpyrimido[1,2-a]benzimidazol-4-one
CID 57403578
2-[2-(3-chlorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]-N-(propan-2-yl)acetamide
CID 45031676
N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58100973
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101091
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101169
N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)imidazo[1,2-a]pyrimidine-7-carboxamide
CID 57494566
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

Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101093) is 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is CC(=O)N1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1.
What is the InChIKey of 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is IZDFQSMNTSLJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O4/c1-16(35)32-11-8-31(9-12-32)10-13-33-20-4-2-3-5-21(20)34-25(38)23(36)22(30-26(33)34)24(37)29-15-17-6-7-18(27)19(28)14-17/h2-7,14,36H,8-13,15H2,1H3,(H,29,37).
What are the key properties of 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 557.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).