N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

C26H27Cl2N5O4 — CID 58101136

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCc1cc2c(cc1C)n1c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc1n2CCN1CCOCC1
InChIInChI=1S/C26H27Cl2N5O4/c1-15-11-20-21(12-16(15)2)33-25(36)23(34)22(24(35)29-14-17-3-4-18(27)19(28)13-17)30-26(33)32(20)6-5-31-7-9-37-10-8-31/h3-4,11-13,34H,5-10,14H2,1-2H3,(H,29,35)
InChIKeyCGMBAQFLNRIUAO-UHFFFAOYSA-N
MW544.44 g/mol
LogP3.54
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101136) has the molecular formula C26H27Cl2N5O4 and a molecular weight of 544.44 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101136
Molecular FormulaC26H27Cl2N5O4
Molecular Weight544.44 g/mol
Exact Mass543.14
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCc1cc2c(cc1C)n1c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc1n2CCN1CCOCC1
InChIInChI=1S/C26H27Cl2N5O4/c1-15-11-20-21(12-16(15)2)33-25(36)23(34)22(24(35)29-14-17-3-4-18(27)19(28)13-17)30-26(33)32(20)6-5-31-7-9-37-10-8-31/h3-4,11-13,34H,5-10,14H2,1-2H3,(H,29,35)
InChIKeyCGMBAQFLNRIUAO-UHFFFAOYSA-N
XLogP3.54
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of 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) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is Cc1cc2c(cc1C)n1c(=O)c(O)c(C(=O)NCc3ccc(Cl)c(Cl)c3)nc1n2CCN1CCOCC1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is CGMBAQFLNRIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4/c1-15-11-20-21(12-16(15)2)33-25(36)23(34)22(24(35)29-14-17-3-4-18(27)19(28)13-17)30-26(33)32(20)6-5-31-7-9-37-10-8-31/h3-4,11-13,34H,5-10,14H2,1-2H3,(H,29,35).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 544.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).