2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide

C19H19FN6O2 — CID 21029844

IUPAC2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide
SMILESCNC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C19H19FN6O2/c1-21-17(28)11-22-12-4-2-5-13(8-12)25-19-23-10-16(20)18(26-19)24-14-6-3-7-15(27)9-14/h2-10,22,27H,11H2,1H3,(H,21,28)(H2,23,24,25,26)
InChIKeyOUOMRDFHIZGNJA-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.97
Rot. Bonds7

About 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide

2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide (PubChem CID 21029844) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide
PubChem CID21029844
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide
SMILESCNC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C19H19FN6O2/c1-21-17(28)11-22-12-4-2-5-13(8-12)25-19-23-10-16(20)18(26-19)24-14-6-3-7-15(27)9-14/h2-10,22,27H,11H2,1H3,(H,21,28)(H2,23,24,25,26)
InChIKeyOUOMRDFHIZGNJA-UHFFFAOYSA-N
XLogP2.97
TPSA111.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide (CID 21029844) is 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide is CNC(=O)CNc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide?
The InChIKey is OUOMRDFHIZGNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-21-17(28)11-22-12-4-2-5-13(8-12)25-19-23-10-16(20)18(26-19)24-14-6-3-7-15(27)9-14/h2-10,22,27H,11H2,1H3,(H,21,28)(H2,23,24,25,26).
What are the key properties of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide?
2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide has a molecular weight of 382.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide is sourced from PubChem (CID 21029844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).