N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide

C24H23Cl2N5O3 — CID 58101141

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C24H23Cl2N5O3/c25-16-8-7-15(13-17(16)26)14-27-22(33)20-21(32)23(34)31-19-6-2-1-5-18(19)30(24(31)28-20)12-11-29-9-3-4-10-29/h1-2,5-8,13,32H,3-4,9-12,14H2,(H,27,33)
InChIKeyRLBBSOHTFIWQNG-UHFFFAOYSA-N
MW500.39 g/mol
LogP3.69
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101141) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101141
Molecular FormulaC24H23Cl2N5O3
Molecular Weight500.39 g/mol
Exact Mass499.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C24H23Cl2N5O3/c25-16-8-7-15(13-17(16)26)14-27-22(33)20-21(32)23(34)31-19-6-2-1-5-18(19)30(24(31)28-20)12-11-29-9-3-4-10-29/h1-2,5-8,13,32H,3-4,9-12,14H2,(H,27,33)
InChIKeyRLBBSOHTFIWQNG-UHFFFAOYSA-N
XLogP3.69
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101141) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCCC3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is RLBBSOHTFIWQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c25-16-8-7-15(13-17(16)26)14-27-22(33)20-21(32)23(34)31-19-6-2-1-5-18(19)30(24(31)28-20)12-11-29-9-3-4-10-29/h1-2,5-8,13,32H,3-4,9-12,14H2,(H,27,33).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 500.39 g/mol, XLogP of 3.69, 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-4-oxo-10-(2-pyrrolidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).