7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one

C22H18BrFN4O3S — CID 171798977

IUPAC7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-c1cn2c(=O)n(C3CC3)c(Br)cc2n1
InChIInChI=1S/C22H18BrFN4O3S/c1-2-32(30,31)18-9-14(13-3-5-15(24)6-4-13)11-25-21(18)17-12-27-20(26-17)10-19(23)28(22(27)29)16-7-8-16/h3-6,9-12,16H,2,7-8H2,1H3
InChIKeyCVFCRTKSOVPUCL-UHFFFAOYSA-N
MW517.38 g/mol
LogP4.26
Rot. Bonds5

About 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one

7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one (PubChem CID 171798977) has the molecular formula C22H18BrFN4O3S and a molecular weight of 517.38 g/mol. Its IUPAC name is 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

Compound Name7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one
PubChem CID171798977
Molecular FormulaC22H18BrFN4O3S
Molecular Weight517.38 g/mol
Exact Mass516.03
IUPAC Name7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-c1cn2c(=O)n(C3CC3)c(Br)cc2n1
InChIInChI=1S/C22H18BrFN4O3S/c1-2-32(30,31)18-9-14(13-3-5-15(24)6-4-13)11-25-21(18)17-12-27-20(26-17)10-19(23)28(22(27)29)16-7-8-16/h3-6,9-12,16H,2,7-8H2,1H3
InChIKeyCVFCRTKSOVPUCL-UHFFFAOYSA-N
XLogP4.26
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one?
The IUPAC name of 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one (CID 171798977) is 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one.
What is the SMILES notation for 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one?
The canonical SMILES for 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one is CCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-c1cn2c(=O)n(C3CC3)c(Br)cc2n1.
What is the InChIKey of 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one?
The InChIKey is CVFCRTKSOVPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O3S/c1-2-32(30,31)18-9-14(13-3-5-15(24)6-4-13)11-25-21(18)17-12-27-20(26-17)10-19(23)28(22(27)29)16-7-8-16/h3-6,9-12,16H,2,7-8H2,1H3.
What are the key properties of 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one?
7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one has a molecular weight of 517.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-cyclopropyl-2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]imidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 171798977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).