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

C25H23ClF3N5O4 — CID 58101091

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)c1nc2n(CCN3CCOCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C25H23ClF3N5O4/c26-17-6-5-15(13-16(17)25(27,28)29)14-30-22(36)20-21(35)23(37)34-19-4-2-1-3-18(19)33(24(34)31-20)8-7-32-9-11-38-12-10-32/h1-6,13,35H,7-12,14H2,(H,30,36)
InChIKeyJJPLXYCKLJSZBO-UHFFFAOYSA-N
MW549.94 g/mol
LogP3.29
Rot. Bonds6

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

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58101091) has the molecular formula C25H23ClF3N5O4 and a molecular weight of 549.94 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58101091
Molecular FormulaC25H23ClF3N5O4
Molecular Weight549.94 g/mol
Exact Mass549.14
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)c1nc2n(CCN3CCOCC3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C25H23ClF3N5O4/c26-17-6-5-15(13-16(17)25(27,28)29)14-30-22(36)20-21(35)23(37)34-19-4-2-1-3-18(19)33(24(34)31-20)8-7-32-9-11-38-12-10-32/h1-6,13,35H,7-12,14H2,(H,30,36)
InChIKeyJJPLXYCKLJSZBO-UHFFFAOYSA-N
XLogP3.29
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.94
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-7,8-dimethyl-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101136
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-10-[2-[4-(methoxymethyl)piperazin-1-yl]ethyl]-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101154

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58101091) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)c1nc2n(CCN3CCOCC3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is JJPLXYCKLJSZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4/c26-17-6-5-15(13-16(17)25(27,28)29)14-30-22(36)20-21(35)23(37)34-19-4-2-1-3-18(19)33(24(34)31-20)8-7-32-9-11-38-12-10-32/h1-6,13,35H,7-12,14H2,(H,30,36).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 549.94 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-10-(2-morpholin-4-ylethyl)-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58101091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).