2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C20H20FN5O3 — CID 11531374

IUPAC2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C)c(O)c3)n2)c1
InChIInChI=1S/C20H20FN5O3/c1-12-6-7-14(9-17(12)27)24-19-16(21)10-23-20(26-19)25-13-4-3-5-15(8-13)29-11-18(28)22-2/h3-10,27H,11H2,1-2H3,(H,22,28)(H2,23,24,25,26)
InChIKeyVTRFCZJIOHWNEW-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.24
Rot. Bonds7

About 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 11531374) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID11531374
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C)c(O)c3)n2)c1
InChIInChI=1S/C20H20FN5O3/c1-12-6-7-14(9-17(12)27)24-19-16(21)10-23-20(26-19)25-13-4-3-5-15(8-13)29-11-18(28)22-2/h3-10,27H,11H2,1-2H3,(H,22,28)(H2,23,24,25,26)
InChIKeyVTRFCZJIOHWNEW-UHFFFAOYSA-N
XLogP3.24
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 11531374) is 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C)c(O)c3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is VTRFCZJIOHWNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-12-6-7-14(9-17(12)27)24-19-16(21)10-23-20(26-19)25-13-4-3-5-15(8-13)29-11-18(28)22-2/h3-10,27H,11H2,1-2H3,(H,22,28)(H2,23,24,25,26).
What are the key properties of 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 397.41 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 11531374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).