1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one

C24H18N4O4 — CID 4906893

IUPAC1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one
SMILESO=c1c(Cc2ccc([N+](=O)[O-])cc2)c(O)n(Cc2ccccc2)c2nc3ccccc3n12
InChIInChI=1S/C24H18N4O4/c29-22-19(14-16-10-12-18(13-11-16)28(31)32)23(30)27-21-9-5-4-8-20(21)25-24(27)26(22)15-17-6-2-1-3-7-17/h1-13,29H,14-15H2
InChIKeyVCXKNHJYYOJOAY-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.90
Rot. Bonds5

About 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one

1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one (PubChem CID 4906893) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one
PubChem CID4906893
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one
SMILESO=c1c(Cc2ccc([N+](=O)[O-])cc2)c(O)n(Cc2ccccc2)c2nc3ccccc3n12
InChIInChI=1S/C24H18N4O4/c29-22-19(14-16-10-12-18(13-11-16)28(31)32)23(30)27-21-9-5-4-8-20(21)25-24(27)26(22)15-17-6-2-1-3-7-17/h1-13,29H,14-15H2
InChIKeyVCXKNHJYYOJOAY-UHFFFAOYSA-N
XLogP3.90
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
CID 673173
2-hydroxy-1-(2-morpholin-4-ylethyl)-3-[(4-propan-2-ylphenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one
CID 4909290
1,5-dibenzyl-6-hydroxy-3-phenylpyrimidine-2,4-dione
CID 90362075
3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135441421
(E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide
CID 90675998
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 3197707
2,4-dibenzylimidazo[1,2-a]quinoxalin-1-ol
CID 162397146
1-benzyl-6-nitroquinoxalin-2-one
CID 170748666
4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
CID 155545721
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1-phenylquinoxalin-2-one
CID 135440789

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one?
The IUPAC name of 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one (CID 4906893) is 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one.
What is the SMILES notation for 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one?
The canonical SMILES for 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one is O=c1c(Cc2ccc([N+](=O)[O-])cc2)c(O)n(Cc2ccccc2)c2nc3ccccc3n12.
What is the InChIKey of 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one?
The InChIKey is VCXKNHJYYOJOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4/c29-22-19(14-16-10-12-18(13-11-16)28(31)32)23(30)27-21-9-5-4-8-20(21)25-24(27)26(22)15-17-6-2-1-3-7-17/h1-13,29H,14-15H2.
What are the key properties of 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one?
1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one has a molecular weight of 426.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one is sourced from PubChem (CID 4906893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).