4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C24H27N5O2 — CID 46362602

IUPAC4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1
InChIInChI=1S/C24H27N5O2/c1-3-31-21-12-6-18(7-13-21)23(30)26-19-8-10-20(11-9-19)27-24-25-17(2)16-22(28-24)29-14-4-5-15-29/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyVKWBBKQHLFURIX-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.78
Rot. Bonds7

About 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 46362602) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID46362602
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1
InChIInChI=1S/C24H27N5O2/c1-3-31-21-12-6-18(7-13-21)23(30)26-19-8-10-20(11-9-19)27-24-25-17(2)16-22(28-24)29-14-4-5-15-29/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyVKWBBKQHLFURIX-UHFFFAOYSA-N
XLogP4.78
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 46362602) is 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is CCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is VKWBBKQHLFURIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-3-31-21-12-6-18(7-13-21)23(30)26-19-8-10-20(11-9-19)27-24-25-17(2)16-22(28-24)29-14-4-5-15-29/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 46362602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).