N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide

C28H28FN5O3 — CID 15990250

IUPACN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide
SMILESCCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C28H28FN5O3/c1-4-36-23-13-9-21(10-14-23)31-26-25(33-27(35)19-7-6-8-20(29)17-19)18(3)30-28(34-26)32-22-11-15-24(16-12-22)37-5-2/h6-17H,4-5H2,1-3H3,(H,33,35)(H2,30,31,32,34)
InChIKeyUQBZRGWUDBWRMU-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.46
Rot. Bonds10

About N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide

N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide (PubChem CID 15990250) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide
PubChem CID15990250
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide
SMILESCCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C28H28FN5O3/c1-4-36-23-13-9-21(10-14-23)31-26-25(33-27(35)19-7-6-8-20(29)17-19)18(3)30-28(34-26)32-22-11-15-24(16-12-22)37-5-2/h6-17H,4-5H2,1-3H3,(H,33,35)(H2,30,31,32,34)
InChIKeyUQBZRGWUDBWRMU-UHFFFAOYSA-N
XLogP6.46
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide?
The IUPAC name of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide (CID 15990250) is N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide?
The canonical SMILES for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide is CCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3ccc(OCC)cc3)n2)cc1.
What is the InChIKey of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide?
The InChIKey is UQBZRGWUDBWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-4-36-23-13-9-21(10-14-23)31-26-25(33-27(35)19-7-6-8-20(29)17-19)18(3)30-28(34-26)32-22-11-15-24(16-12-22)37-5-2/h6-17H,4-5H2,1-3H3,(H,33,35)(H2,30,31,32,34).
What are the key properties of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide?
N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide has a molecular weight of 501.56 g/mol, XLogP of 6.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide is sourced from PubChem (CID 15990250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).