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

C25H25Cl2N5O3 — CID 58101079

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCCCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C25H25Cl2N5O3/c26-17-9-8-16(14-18(17)27)15-28-23(34)21-22(33)24(35)32-20-7-3-2-6-19(20)31(25(32)29-21)13-12-30-10-4-1-5-11-30/h2-3,6-9,14,33H,1,4-5,10-13,15H2,(H,28,34)
InChIKeyFIVNLAZRGHBRAX-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.08
Rot. Bonds6

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

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101079) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101079
Molecular FormulaC25H25Cl2N5O3
Molecular Weight514.41 g/mol
Exact Mass513.13
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCCCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C25H25Cl2N5O3/c26-17-9-8-16(14-18(17)27)15-28-23(34)21-22(33)24(35)32-20-7-3-2-6-19(20)31(25(32)29-21)13-12-30-10-4-1-5-11-30/h2-3,6-9,14,33H,1,4-5,10-13,15H2,(H,28,34)
InChIKeyFIVNLAZRGHBRAX-UHFFFAOYSA-N
XLogP4.08
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.08
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]-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
10-[2-(4-acetylpiperazin-1-yl)ethyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101093

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101079) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-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-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCCCC3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is FIVNLAZRGHBRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c26-17-9-8-16(14-18(17)27)15-28-23(34)21-22(33)24(35)32-20-7-3-2-6-19(20)31(25(32)29-21)13-12-30-10-4-1-5-11-30/h2-3,6-9,14,33H,1,4-5,10-13,15H2,(H,28,34).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 514.41 g/mol, XLogP of 4.08, 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-piperidin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).