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

C23H17F3N4O2 — CID 52941912

IUPAC4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H17F3N4O2/c1-13-19(21(31)28-15-10-8-14(9-11-15)23(24,25)26)20(18-7-4-12-32-18)30-17-6-3-2-5-16(17)29-22(30)27-13/h2-12,20H,1H3,(H,27,29)(H,28,31)
InChIKeyDYZDFOVDEVYGGO-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.58
Rot. Bonds3

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

4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 52941912) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID52941912
Molecular FormulaC23H17F3N4O2
Molecular Weight438.41 g/mol
Exact Mass438.13
IUPAC Name4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIInChI=1S/C23H17F3N4O2/c1-13-19(21(31)28-15-10-8-14(9-11-15)23(24,25)26)20(18-7-4-12-32-18)30-17-6-3-2-5-16(17)29-22(30)27-13/h2-12,20H,1H3,(H,27,29)(H,28,31)
InChIKeyDYZDFOVDEVYGGO-UHFFFAOYSA-N
XLogP5.58
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 52941912) is 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccco2)n2c(nc3ccccc32)N1.
What is the InChIKey of 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is DYZDFOVDEVYGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c1-13-19(21(31)28-15-10-8-14(9-11-15)23(24,25)26)20(18-7-4-12-32-18)30-17-6-3-2-5-16(17)29-22(30)27-13/h2-12,20H,1H3,(H,27,29)(H,28,31).
What are the key properties of 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 52941912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).