2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one

C25H18F3N3O2 — CID 45031544

IUPAC2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one
SMILESCOc1ccc(-c2cc(=O)n3c4ccccc4n(Cc4cccc(C(F)(F)F)c4)c3n2)cc1
InChIInChI=1S/C25H18F3N3O2/c1-33-19-11-9-17(10-12-19)20-14-23(32)31-22-8-3-2-7-21(22)30(24(31)29-20)15-16-5-4-6-18(13-16)25(26,27)28/h2-14H,15H2,1H3
InChIKeyMFZUUASFYFANQP-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.39
Rot. Bonds4

About 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one

2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one (PubChem CID 45031544) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one
PubChem CID45031544
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one
SMILESCOc1ccc(-c2cc(=O)n3c4ccccc4n(Cc4cccc(C(F)(F)F)c4)c3n2)cc1
InChIInChI=1S/C25H18F3N3O2/c1-33-19-11-9-17(10-12-19)20-14-23(32)31-22-8-3-2-7-21(22)30(24(31)29-20)15-16-5-4-6-18(13-16)25(26,27)28/h2-14H,15H2,1H3
InChIKeyMFZUUASFYFANQP-UHFFFAOYSA-N
XLogP5.39
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one (CID 45031544) is 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one is COc1ccc(-c2cc(=O)n3c4ccccc4n(Cc4cccc(C(F)(F)F)c4)c3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one?
The InChIKey is MFZUUASFYFANQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c1-33-19-11-9-17(10-12-19)20-14-23(32)31-22-8-3-2-7-21(22)30(24(31)29-20)15-16-5-4-6-18(13-16)25(26,27)28/h2-14H,15H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one?
2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one has a molecular weight of 449.43 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one is sourced from PubChem (CID 45031544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).