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

C24H24Cl2N6O3 — CID 58100986

IUPACN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCNCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C24H24Cl2N6O3/c25-16-6-5-15(13-17(16)26)14-28-22(34)20-21(33)23(35)32-19-4-2-1-3-18(19)31(24(32)29-20)12-11-30-9-7-27-8-10-30/h1-6,13,27,33H,7-12,14H2,(H,28,34)
InChIKeyXPWXYJSCCCIBPN-UHFFFAOYSA-N
MW515.40 g/mol
LogP2.50
Rot. Bonds6

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

N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58100986) has the molecular formula C24H24Cl2N6O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58100986
Molecular FormulaC24H24Cl2N6O3
Molecular Weight515.40 g/mol
Exact Mass514.13
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCNCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C24H24Cl2N6O3/c25-16-6-5-15(13-17(16)26)14-28-22(34)20-21(33)23(35)32-19-4-2-1-3-18(19)31(24(32)29-20)12-11-30-9-7-27-8-10-30/h1-6,13,27,33H,7-12,14H2,(H,28,34)
InChIKeyXPWXYJSCCCIBPN-UHFFFAOYSA-N
XLogP2.50
TPSA103.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
2-[2-(3-chlorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]-N-(4-fluorophenyl)acetamide
CID 53035352
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58100986) is N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-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-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(CCN3CCNCC3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is XPWXYJSCCCIBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3/c25-16-6-5-15(13-17(16)26)14-28-22(34)20-21(33)23(35)32-19-4-2-1-3-18(19)31(24(32)29-20)12-11-30-9-7-27-8-10-30/h1-6,13,27,33H,7-12,14H2,(H,28,34).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 515.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-10-(2-piperazin-1-ylethyl)pyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58100986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).