1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one

C33H18Br4F10N6O3 — CID 139329688

IUPAC1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one
SMILESCCc1nc2ncc(C(F)(F)F)cn2c1C(C(=O)C(c1c(F)c(Br)c(O)c(Br)c1F)c1c(CC)nc2ncc(C(F)(F)F)cn12)c1c(F)c(Br)c(O)c(Br)c1F
InChIInChI=1S/C33H18Br4F10N6O3/c1-3-11-25(52-7-9(32(42,43)44)5-48-30(52)50-11)15(13-21(38)17(34)28(55)18(35)22(13)39)27(54)16(14-23(40)19(36)29(56)20(37)24(14)41)26-12(4-2)51-31-49-6-10(8-53(26)31)33(45,46)47/h5-8,15-16,55-56H,3-4H2,1-2H3
InChIKeyJPKMEMWCTFNOQL-UHFFFAOYSA-N
MW1056.14 g/mol
LogP10.49
Rot. Bonds8

About 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one

1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one (PubChem CID 139329688) has the molecular formula C33H18Br4F10N6O3 and a molecular weight of 1056.14 g/mol. Its IUPAC name is 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one
PubChem CID139329688
Molecular FormulaC33H18Br4F10N6O3
Molecular Weight1056.14 g/mol
Exact Mass1051.80
IUPAC Name1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one
SMILESCCc1nc2ncc(C(F)(F)F)cn2c1C(C(=O)C(c1c(F)c(Br)c(O)c(Br)c1F)c1c(CC)nc2ncc(C(F)(F)F)cn12)c1c(F)c(Br)c(O)c(Br)c1F
InChIInChI=1S/C33H18Br4F10N6O3/c1-3-11-25(52-7-9(32(42,43)44)5-48-30(52)50-11)15(13-21(38)17(34)28(55)18(35)22(13)39)27(54)16(14-23(40)19(36)29(56)20(37)24(14)41)26-12(4-2)51-31-49-6-10(8-53(26)31)33(45,46)47/h5-8,15-16,55-56H,3-4H2,1-2H3
InChIKeyJPKMEMWCTFNOQL-UHFFFAOYSA-N
XLogP10.49
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.14
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one?
The IUPAC name of 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one (CID 139329688) is 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one.
What is the SMILES notation for 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one?
The canonical SMILES for 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one is CCc1nc2ncc(C(F)(F)F)cn2c1C(C(=O)C(c1c(F)c(Br)c(O)c(Br)c1F)c1c(CC)nc2ncc(C(F)(F)F)cn12)c1c(F)c(Br)c(O)c(Br)c1F.
What is the InChIKey of 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one?
The InChIKey is JPKMEMWCTFNOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18Br4F10N6O3/c1-3-11-25(52-7-9(32(42,43)44)5-48-30(52)50-11)15(13-21(38)17(34)28(55)18(35)22(13)39)27(54)16(14-23(40)19(36)29(56)20(37)24(14)41)26-12(4-2)51-31-49-6-10(8-53(26)31)33(45,46)47/h5-8,15-16,55-56H,3-4H2,1-2H3.
What are the key properties of 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one?
1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one has a molecular weight of 1056.14 g/mol, XLogP of 10.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-dibromo-2,6-difluoro-4-hydroxyphenyl)-1,3-bis[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]propan-2-one is sourced from PubChem (CID 139329688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).