4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide

C28H36N4O2 — CID 11669792

IUPAC4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide
SMILESCCCC(CCC)c1cnc(-c2c(CC)cccc2CC)nc1Nc1ccc(C(N)=O)c(O)c1
InChIInChI=1S/C28H36N4O2/c1-5-10-20(11-6-2)23-17-30-28(25-18(7-3)12-9-13-19(25)8-4)32-27(23)31-21-14-15-22(26(29)34)24(33)16-21/h9,12-17,20,33H,5-8,10-11H2,1-4H3,(H2,29,34)(H,30,31,32)
InChIKeyZOTKWPXSUMFBFM-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.50
Rot. Bonds11

About 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide

4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide (PubChem CID 11669792) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide
PubChem CID11669792
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide
SMILESCCCC(CCC)c1cnc(-c2c(CC)cccc2CC)nc1Nc1ccc(C(N)=O)c(O)c1
InChIInChI=1S/C28H36N4O2/c1-5-10-20(11-6-2)23-17-30-28(25-18(7-3)12-9-13-19(25)8-4)32-27(23)31-21-14-15-22(26(29)34)24(33)16-21/h9,12-17,20,33H,5-8,10-11H2,1-4H3,(H2,29,34)(H,30,31,32)
InChIKeyZOTKWPXSUMFBFM-UHFFFAOYSA-N
XLogP6.50
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide?
The IUPAC name of 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide (CID 11669792) is 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide.
What is the SMILES notation for 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide?
The canonical SMILES for 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide is CCCC(CCC)c1cnc(-c2c(CC)cccc2CC)nc1Nc1ccc(C(N)=O)c(O)c1.
What is the InChIKey of 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide?
The InChIKey is ZOTKWPXSUMFBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-5-10-20(11-6-2)23-17-30-28(25-18(7-3)12-9-13-19(25)8-4)32-27(23)31-21-14-15-22(26(29)34)24(33)16-21/h9,12-17,20,33H,5-8,10-11H2,1-4H3,(H2,29,34)(H,30,31,32).
What are the key properties of 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide?
4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide has a molecular weight of 460.62 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-diethylphenyl)-5-heptan-4-ylpyrimidin-4-yl]amino]-2-hydroxybenzamide is sourced from PubChem (CID 11669792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).