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

C26H27Cl2N5O3 — CID 58101104

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCCN3CCCCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C26H27Cl2N5O3/c27-18-10-9-17(15-19(18)28)16-29-24(35)22-23(34)25(36)33-21-8-3-2-7-20(21)32(26(33)30-22)14-6-13-31-11-4-1-5-12-31/h2-3,7-10,15,34H,1,4-6,11-14,16H2,(H,29,35)
InChIKeyQEMZKWWWZPZLAN-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.47
Rot. Bonds7

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

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101104) has the molecular formula C26H27Cl2N5O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101104
Molecular FormulaC26H27Cl2N5O3
Molecular Weight528.44 g/mol
Exact Mass527.15
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCCN3CCCCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C26H27Cl2N5O3/c27-18-10-9-17(15-19(18)28)16-29-24(35)22-23(34)25(36)33-21-8-3-2-7-20(21)32(26(33)30-22)14-6-13-31-11-4-1-5-12-31/h2-3,7-10,15,34H,1,4-6,11-14,16H2,(H,29,35)
InChIKeyQEMZKWWWZPZLAN-UHFFFAOYSA-N
XLogP4.47
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2-[2-(dimethylamino)phenyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54711758
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101104) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCCN3CCCCC3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is QEMZKWWWZPZLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O3/c27-18-10-9-17(15-19(18)28)16-29-24(35)22-23(34)25(36)33-21-8-3-2-7-20(21)32(26(33)30-22)14-6-13-31-11-4-1-5-12-31/h2-3,7-10,15,34H,1,4-6,11-14,16H2,(H,29,35).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 528.44 g/mol, XLogP of 4.47, 7 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-(3-piperidin-1-ylpropyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).