2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one

C25H12F4N4O — CID 88591796

IUPAC2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(F)cc3F)nc3[nH]c(-c4ccc(F)cc4F)cc(=O)n23)cc1
InChIInChI=1S/C25H12F4N4O/c1-30-16-6-2-13(3-7-16)24-23(18-9-5-15(27)11-20(18)29)32-25-31-21(12-22(34)33(24)25)17-8-4-14(26)10-19(17)28/h2-12H,(H,31,32)
InChIKeyGQBHDROKIACHAX-UHFFFAOYSA-N
MW460.39 g/mol
LogP6.13
Rot. Bonds3

About 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one

2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one (PubChem CID 88591796) has the molecular formula C25H12F4N4O and a molecular weight of 460.39 g/mol. Its IUPAC name is 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one
PubChem CID88591796
Molecular FormulaC25H12F4N4O
Molecular Weight460.39 g/mol
Exact Mass460.09
IUPAC Name2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one
SMILES[C-]#[N+]c1ccc(-c2c(-c3ccc(F)cc3F)nc3[nH]c(-c4ccc(F)cc4F)cc(=O)n23)cc1
InChIInChI=1S/C25H12F4N4O/c1-30-16-6-2-13(3-7-16)24-23(18-9-5-15(27)11-20(18)29)32-25-31-21(12-22(34)33(24)25)17-8-4-14(26)10-19(17)28/h2-12H,(H,31,32)
InChIKeyGQBHDROKIACHAX-UHFFFAOYSA-N
XLogP6.13
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one?
The IUPAC name of 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one (CID 88591796) is 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one.
What is the SMILES notation for 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one?
The canonical SMILES for 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one is [C-]#[N+]c1ccc(-c2c(-c3ccc(F)cc3F)nc3[nH]c(-c4ccc(F)cc4F)cc(=O)n23)cc1.
What is the InChIKey of 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one?
The InChIKey is GQBHDROKIACHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F4N4O/c1-30-16-6-2-13(3-7-16)24-23(18-9-5-15(27)11-20(18)29)32-25-31-21(12-22(34)33(24)25)17-8-4-14(26)10-19(17)28/h2-12H,(H,31,32).
What are the key properties of 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one?
2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one has a molecular weight of 460.39 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2,4-difluorophenyl)-3-(4-isocyanophenyl)-8H-imidazo[1,2-a]pyrimidin-5-one is sourced from PubChem (CID 88591796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).