3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

C20H20FN5O4 — CID 118731593

IUPAC3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(Nc2ncc(F)c(Nc3cccc(C(N)=O)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H20FN5O4/c1-28-15-8-13(9-16(29-2)17(15)30-3)25-20-23-10-14(21)19(26-20)24-12-6-4-5-11(7-12)18(22)27/h4-10H,1-3H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyCWHBNGQYNAEPTH-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.23
Rot. Bonds8

About 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 118731593) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID118731593
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(Nc2ncc(F)c(Nc3cccc(C(N)=O)c3)n2)cc(OC)c1OC
InChIInChI=1S/C20H20FN5O4/c1-28-15-8-13(9-16(29-2)17(15)30-3)25-20-23-10-14(21)19(26-20)24-12-6-4-5-11(7-12)18(22)27/h4-10H,1-3H3,(H2,22,27)(H2,23,24,25,26)
InChIKeyCWHBNGQYNAEPTH-UHFFFAOYSA-N
XLogP3.23
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 92044402
CID 92044402
CID 10233129
CID 10233129
CID 11696578
CID 11696578
CID 15550318
CID 15550318
CID 16040288
CID 16040288
CID 53495177
CID 53495177
CID 56596558
CID 56596558
CID 25138023
CID 25138023
CID 25195369
CID 25195369
CID 44224096
CID 44224096
CID 11682654
CID 11682654
CID 11710340
CID 11710340

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 118731593) is 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is COc1cc(Nc2ncc(F)c(Nc3cccc(C(N)=O)c3)n2)cc(OC)c1OC.
What is the InChIKey of 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is CWHBNGQYNAEPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-28-15-8-13(9-16(29-2)17(15)30-3)25-20-23-10-14(21)19(26-20)24-12-6-4-5-11(7-12)18(22)27/h4-10H,1-3H3,(H2,22,27)(H2,23,24,25,26).
What are the key properties of 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 413.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 118731593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).