(2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium

C20H21FN5O3+ — CID 21029855

IUPAC(2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium
SMILESCCOC(=O)C[NH2+]c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C20H20FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-11,22,27H,2,12H2,1H3,(H2,23,24,25,26)/p+1
InChIKeyMFAUAEUIDAAWOK-UHFFFAOYSA-O
MW398.42 g/mol
LogP2.57
Rot. Bonds8

About (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium

(2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium (PubChem CID 21029855) has the molecular formula C20H21FN5O3+ and a molecular weight of 398.42 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium
PubChem CID21029855
Molecular FormulaC20H21FN5O3+
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name(2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium
SMILESCCOC(=O)C[NH2+]c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C20H20FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-11,22,27H,2,12H2,1H3,(H2,23,24,25,26)/p+1
InChIKeyMFAUAEUIDAAWOK-UHFFFAOYSA-O
XLogP2.57
TPSA112.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium?
The IUPAC name of (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium (CID 21029855) is (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium is CCOC(=O)C[NH2+]c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium?
The InChIKey is MFAUAEUIDAAWOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FN5O3/c1-2-29-18(28)12-22-13-5-3-6-14(9-13)25-20-23-11-17(21)19(26-20)24-15-7-4-8-16(27)10-15/h3-11,22,27H,2,12H2,1H3,(H2,23,24,25,26)/p+1.
What are the key properties of (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium?
(2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium has a molecular weight of 398.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium is sourced from PubChem (CID 21029855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).