3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile

C16H10BrFN4O2 — CID 139342705

IUPAC3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile
SMILESCCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(F)cn12
InChIInChI=1S/C16H10BrFN4O2/c1-2-12-13(21-16-20-6-10(18)7-22(12)16)15(24)8-3-9(5-19)14(23)11(17)4-8/h3-4,6-7,23H,2H2,1H3
InChIKeyYNKZVRQUZMTLBT-UHFFFAOYSA-N
MW389.18 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile

3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile (PubChem CID 139342705) has the molecular formula C16H10BrFN4O2 and a molecular weight of 389.18 g/mol. Its IUPAC name is 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile
PubChem CID139342705
Molecular FormulaC16H10BrFN4O2
Molecular Weight389.18 g/mol
Exact Mass388.00
IUPAC Name3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile
SMILESCCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(F)cn12
InChIInChI=1S/C16H10BrFN4O2/c1-2-12-13(21-16-20-6-10(18)7-22(12)16)15(24)8-3-9(5-19)14(23)11(17)4-8/h3-4,6-7,23H,2H2,1H3
InChIKeyYNKZVRQUZMTLBT-UHFFFAOYSA-N
XLogP3.00
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile (CID 139342705) is 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile is CCc1c(C(=O)c2cc(Br)c(O)c(C#N)c2)nc2ncc(F)cn12.
What is the InChIKey of 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile?
The InChIKey is YNKZVRQUZMTLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4O2/c1-2-12-13(21-16-20-6-10(18)7-22(12)16)15(24)8-3-9(5-19)14(23)11(17)4-8/h3-4,6-7,23H,2H2,1H3.
What are the key properties of 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile?
3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile has a molecular weight of 389.18 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-2-carbonyl)-2-hydroxybenzonitrile is sourced from PubChem (CID 139342705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).