2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C29H23N5O4 — CID 5295592

IUPAC2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)n2c(nc3ccccc32)N1
InChIInChI=1S/C29H23N5O4/c1-17-12-13-19(16-23(17)34(36)37)24-14-15-25(38-24)27-26(28(35)31-20-8-4-3-5-9-20)18(2)30-29-32-21-10-6-7-11-22(21)33(27)29/h3-16,27H,1-2H3,(H,30,32)(H,31,35)
InChIKeyXBZFCUZMAJJKJC-UHFFFAOYSA-N
MW505.53 g/mol
LogP6.44
Rot. Bonds5

About 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 5295592) has the molecular formula C29H23N5O4 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID5295592
Molecular FormulaC29H23N5O4
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)n2c(nc3ccccc32)N1
InChIInChI=1S/C29H23N5O4/c1-17-12-13-19(16-23(17)34(36)37)24-14-15-25(38-24)27-26(28(35)31-20-8-4-3-5-9-20)18(2)30-29-32-21-10-6-7-11-22(21)33(27)29/h3-16,27H,1-2H3,(H,30,32)(H,31,35)
InChIKeyXBZFCUZMAJJKJC-UHFFFAOYSA-N
XLogP6.44
TPSA115.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 56.44
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 5295592) is 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)n2c(nc3ccccc32)N1.
What is the InChIKey of 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is XBZFCUZMAJJKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O4/c1-17-12-13-19(16-23(17)34(36)37)24-14-15-25(38-24)27-26(28(35)31-20-8-4-3-5-9-20)18(2)30-29-32-21-10-6-7-11-22(21)33(27)29/h3-16,27H,1-2H3,(H,30,32)(H,31,35).
What are the key properties of 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-(4-methyl-3-nitrophenyl)furan-2-yl]-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 5295592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).