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

C16H10BrFN4O2 — CID 139342441

IUPAC3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
SMILESCCc1nc2ncc(F)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1
InChIInChI=1S/C16H10BrFN4O2/c1-2-12-13(22-7-10(18)6-20-16(22)21-12)15(24)8-3-9(5-19)14(23)11(17)4-8/h3-4,6-7,23H,2H2,1H3
InChIKeyDUIBRMKJJKOTPL-UHFFFAOYSA-N
MW389.18 g/mol
LogP3.00
Rot. Bonds3

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

3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile (PubChem CID 139342441) has the molecular formula C16H10BrFN4O2 and a molecular weight of 389.18 g/mol. Its IUPAC name is 3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
PubChem CID139342441
Molecular FormulaC16H10BrFN4O2
Molecular Weight389.18 g/mol
Exact Mass388.00
IUPAC Name3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
SMILESCCc1nc2ncc(F)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1
InChIInChI=1S/C16H10BrFN4O2/c1-2-12-13(22-7-10(18)6-20-16(22)21-12)15(24)8-3-9(5-19)14(23)11(17)4-8/h3-4,6-7,23H,2H2,1H3
InChIKeyDUIBRMKJJKOTPL-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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Related Compounds

5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
CID 139342703
(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxyphenyl)methanone
CID 139342684
(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxy-3-iodophenyl)methanone
CID 139342534
(3,5-dibromo-4-hydroxyphenyl)-[6-fluoro-2-(1-fluorocyclopropyl)imidazo[1,2-a]pyrimidin-3-yl]methanone
CID 178012600
(6-bromo-2-ethylimidazo[1,2-a]pyrimidin-3-yl)-(4-hydroxyphenyl)methanone
CID 139342763
3-bromo-5-(2-ethyl-6-propan-2-yl-7,8-dihydro-5H-imidazo[1,2-c]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile
CID 154624184
(6-bromo-2-ethylimidazo[1,2-a]pyridin-3-yl)-(3,5-dibromo-4-hydroxyphenyl)methanone
CID 134535281
5-(2-ethylimidazo[1,2-a]pyridine-3-carbonyl)-2-hydroxy-3-iodobenzonitrile;hydrochloride
CID 140918347
[3-bromo-4-hydroxy-5-(trifluoromethyl)phenyl]-[3-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]methanone
CID 142623557
3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
ethane;2-ethyl-6-methylimidazo[1,2-a]pyrimidine-3-carboxylic acid
CID 156649042
(3-chloro-4-methoxyphenyl)-(2-ethyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)methanone
CID 126687576

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile (CID 139342441) is 3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile is CCc1nc2ncc(F)cn2c1C(=O)c1cc(Br)c(O)c(C#N)c1.
What is the InChIKey of 3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile?
The InChIKey is DUIBRMKJJKOTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4O2/c1-2-12-13(22-7-10(18)6-20-16(22)21-12)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-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile?
3-bromo-5-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-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-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzonitrile is sourced from PubChem (CID 139342441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).