[2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate

C19H9F4N5O3 — CID 139329685

IUPAC[2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate
SMILESCCc1nc2ncc(F)cn2c1C(=O)c1cc(C#N)c(OC(=O)C(F)(F)F)c(C#N)c1
InChIInChI=1S/C19H9F4N5O3/c1-2-13-14(28-8-12(20)7-26-18(28)27-13)15(29)9-3-10(5-24)16(11(4-9)6-25)31-17(30)19(21,22)23/h3-4,7-8H,2H2,1H3
InChIKeyKVYPPUJGHMFTKR-UHFFFAOYSA-N
MW431.31 g/mol
LogP2.87
Rot. Bonds4

About [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate

[2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139329685) has the molecular formula C19H9F4N5O3 and a molecular weight of 431.31 g/mol. Its IUPAC name is [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID139329685
Molecular FormulaC19H9F4N5O3
Molecular Weight431.31 g/mol
Exact Mass431.06
IUPAC Name[2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate
SMILESCCc1nc2ncc(F)cn2c1C(=O)c1cc(C#N)c(OC(=O)C(F)(F)F)c(C#N)c1
InChIInChI=1S/C19H9F4N5O3/c1-2-13-14(28-8-12(20)7-26-18(28)27-13)15(29)9-3-10(5-24)16(11(4-9)6-25)31-17(30)19(21,22)23/h3-4,7-8H,2H2,1H3
InChIKeyKVYPPUJGHMFTKR-UHFFFAOYSA-N
XLogP2.87
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(Dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride
CID 14201458
[4-[3-(Dibutylamino)propoxy]phenyl]-(7-methylimidazo[1,2-a]pyrimidin-3-yl)methanone;dihydrochloride
CID 49860432
Imidazo[1,2-a]pyrimidin-3-yl(4-methoxyphenyl)methanone
CID 7150861
[4-[3-(Dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone
CID 14201457
[4-[3-(Dibutylamino)propoxy]phenyl]-(7-methylimidazo[1,2-a]pyrimidin-3-yl)methanone
CID 14201520
(2-Ethylimidazo[1,2-a]pyridin-3-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 126687537
(2-Ethylimidazo[1,2-a]pyridin-3-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 126687616
(2-Ethyl-6-fluoroimidazo[1,2-a]pyridin-3-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 126687617
3-Bromo-5-[2-ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidine-3-carbonyl]-2-hydroxybenzonitrile
CID 139329674
5-(2-Ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzene-1,3-dicarbonitrile;2,2,2-trifluoroacetic acid
CID 139329683
5-(2-Ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)-2-hydroxybenzene-1,3-dicarbonitrile
CID 139329684
[2-Ethyl-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]-(4-methoxyphenyl)methanone
CID 139329690

Frequently Asked Questions

What is the IUPAC name of [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate (CID 139329685) is [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate is CCc1nc2ncc(F)cn2c1C(=O)c1cc(C#N)c(OC(=O)C(F)(F)F)c(C#N)c1.
What is the InChIKey of [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is KVYPPUJGHMFTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F4N5O3/c1-2-13-14(28-8-12(20)7-26-18(28)27-13)15(29)9-3-10(5-24)16(11(4-9)6-25)31-17(30)19(21,22)23/h3-4,7-8H,2H2,1H3.
What are the key properties of [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate?
[2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 431.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dicyano-4-(2-ethyl-6-fluoroimidazo[1,2-a]pyrimidine-3-carbonyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139329685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).