N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

C25H17Cl2FN4O3 — CID 58100973

IUPACN-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(Cc3ccc(F)cc3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C25H17Cl2FN4O3/c26-17-10-7-15(11-18(17)27)12-29-23(34)21-22(33)24(35)32-20-4-2-1-3-19(20)31(25(32)30-21)13-14-5-8-16(28)9-6-14/h1-11,33H,12-13H2,(H,29,34)
InChIKeyGDKSLHPFVHAILW-UHFFFAOYSA-N
MW511.34 g/mol
LogP4.78
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (PubChem CID 58100973) has the molecular formula C25H17Cl2FN4O3 and a molecular weight of 511.34 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
PubChem CID58100973
Molecular FormulaC25H17Cl2FN4O3
Molecular Weight511.34 g/mol
Exact Mass510.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(Cc3ccc(F)cc3)c3ccccc3n2c(=O)c1O
InChIInChI=1S/C25H17Cl2FN4O3/c26-17-10-7-15(11-18(17)27)12-29-23(34)21-22(33)24(35)32-20-4-2-1-3-19(20)31(25(32)30-21)13-14-5-8-16(28)9-6-14/h1-11,33H,12-13H2,(H,29,34)
InChIKeyGDKSLHPFVHAILW-UHFFFAOYSA-N
XLogP4.78
TPSA88.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-chlorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]-N-(2,4-difluorophenyl)acetamide
CID 50821545
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-10H-pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 54730367
N-[(4-fluorophenyl)methyl]-3-hydroxy-10-methyl-4-oxo-pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 54730368
2-[2-(3-chlorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]-N-(propan-2-yl)acetamide
CID 45031676
2-[2-(4-chlorophenyl)-4-oxopyrimido[1,2-a]benzimidazol-10(4H)-yl]-N-(2,5-difluorophenyl)acetamide
CID 45031458
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-4-oxo-10H-pyrimido[1,2-a]benzimidazole-2-carboxamide
CID 58101030
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-(4-chlorophenyl)-10-(2-fluorobenzyl)pyrimido[1,2-a]benzimidazol-4(10H)-one
CID 45031577
2-(3-chlorophenyl)-10-(2-fluorobenzyl)pyrimido[1,2-a]benzimidazol-4(10H)-one
CID 45031579
2-(3-chlorophenyl)-10-(3-fluorobenzyl)pyrimido[1,2-a]benzimidazol-4(10H)-one
CID 45031587
2-(4-chlorophenyl)-10-(4-fluorobenzyl)pyrimido[1,2-a]benzimidazol-4(10H)-one
CID 45031595

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide (CID 58100973) is N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2n(Cc3ccc(F)cc3)c3ccccc3n2c(=O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
The InChIKey is GDKSLHPFVHAILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2FN4O3/c26-17-10-7-15(11-18(17)27)12-29-23(34)21-22(33)24(35)32-20-4-2-1-3-19(20)31(25(32)30-21)13-14-5-8-16(28)9-6-14/h1-11,33H,12-13H2,(H,29,34).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide has a molecular weight of 511.34 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-10-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 58100973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).