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

C25H26Cl2N5O4+ — CID 58101063

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nc2n(CC[NH+]3CCOCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C25H25Cl2N5O4/c1-29(15-16-6-7-17(26)18(27)14-16)23(34)21-22(33)24(35)32-20-5-3-2-4-19(20)31(25(32)28-21)9-8-30-10-12-36-13-11-30/h2-7,14,33H,8-13,15H2,1H3/p+1
InChIKeyAPSBKVRAPXYDAL-UHFFFAOYSA-O
MW531.42 g/mol
LogP1.85
Rot. Bonds6

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

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101063) has the molecular formula C25H26Cl2N5O4+ and a molecular weight of 531.42 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101063
Molecular FormulaC25H26Cl2N5O4+
Molecular Weight531.42 g/mol
Exact Mass530.14
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nc2n(CC[NH+]3CCOCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C25H25Cl2N5O4/c1-29(15-16-6-7-17(26)18(27)14-16)23(34)21-22(33)24(35)32-20-5-3-2-4-19(20)31(25(32)28-21)9-8-30-10-12-36-13-11-30/h2-7,14,33H,8-13,15H2,1H3/p+1
InChIKeyAPSBKVRAPXYDAL-UHFFFAOYSA-O
XLogP1.85
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

10-[(2,3-Dichlorophenyl)methyl]-2-morpholin-4-ylpyrimido[1,2-a]benzimidazol-4-one
CID 57403578
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]-3-hydroxy-9-(3-methyl-2-oxo-imidazolidin-1-yl)-7-morpholino-4-oxo-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66668473
N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-3-(morpholinomethyl)-1-(2-morpholino-2-oxo-ethyl)-5-oxo-imidazo[1,2-a]pyrimidine-7-carboxamide
CID 71590236
N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682024
N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-morpholin-4-ylphenyl)-6-oxopyrimidine-4-carboxamide
CID 54711753
N-[(3,4-dichlorophenyl)methyl]-6-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxoimidazo[1,2-a]pyrimidine-7-carboxamide
CID 57494565
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-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101064

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of 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) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nc2n(CC[NH+]3CCOCC3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is APSBKVRAPXYDAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25Cl2N5O4/c1-29(15-16-6-7-17(26)18(27)14-16)23(34)21-22(33)24(35)32-20-5-3-2-4-19(20)31(25(32)28-21)9-8-30-10-12-36-13-11-30/h2-7,14,33H,8-13,15H2,1H3/p+1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 531.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-N-methyl-10-(2-morpholin-4-ium-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).