(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate

C20H17F4N5O4 — CID 139686417

IUPAC(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate
SMILESO=C(ONCCO)c1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIInChI=1S/C20H17F4N5O4/c21-18(22)20(23,24)32-14-3-1-2-13(11-14)28-19-26-7-5-15(29-19)12-4-6-25-16(10-12)17(31)33-27-8-9-30/h1-7,10-11,18,27,30H,8-9H2,(H,26,28,29)
InChIKeyJAAGLSLZQLRTOJ-UHFFFAOYSA-N
MW467.38 g/mol
LogP3.17
Rot. Bonds10

About (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate

(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate (PubChem CID 139686417) has the molecular formula C20H17F4N5O4 and a molecular weight of 467.38 g/mol. Its IUPAC name is (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate
PubChem CID139686417
Molecular FormulaC20H17F4N5O4
Molecular Weight467.38 g/mol
Exact Mass467.12
IUPAC Name(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate
SMILESO=C(ONCCO)c1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1
InChIInChI=1S/C20H17F4N5O4/c21-18(22)20(23,24)32-14-3-1-2-13(11-14)28-19-26-7-5-15(29-19)12-4-6-25-16(10-12)17(31)33-27-8-9-30/h1-7,10-11,18,27,30H,8-9H2,(H,26,28,29)
InChIKeyJAAGLSLZQLRTOJ-UHFFFAOYSA-N
XLogP3.17
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-naphthalen-1-yl-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 19966969
4-[1-(3-aminopropyl)indol-3-yl]-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidin-2-amine
CID 19966948
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
1-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 138736111
1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 19689591
4-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 14347000
3-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]phenol
CID 170970775
4-hydroxy-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]-1H-pyrimidin-6-one
CID 139976279
N-(2-methylpropyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109297024
propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate
CID 19711154
4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide
CID 25122224
5-[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-oxazole-3-carboxylic acid
CID 129318040

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate?
The IUPAC name of (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate (CID 139686417) is (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate?
The canonical SMILES for (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate is O=C(ONCCO)c1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1.
What is the InChIKey of (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate?
The InChIKey is JAAGLSLZQLRTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O4/c21-18(22)20(23,24)32-14-3-1-2-13(11-14)28-19-26-7-5-15(29-19)12-4-6-25-16(10-12)17(31)33-27-8-9-30/h1-7,10-11,18,27,30H,8-9H2,(H,26,28,29).
What are the key properties of (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate?
(2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate has a molecular weight of 467.38 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyethylamino) 4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 139686417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).