N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide

C21H21N3O — CID 11473009

IUPACN-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)cc1
InChIInChI=1S/C21H21N3O/c1-21(2,3)17-9-11-18(12-10-17)24-20(25)16-7-5-15(6-8-16)19-22-13-4-14-23-19/h4-14H,1-3H3,(H,24,25)
InChIKeyUSGSGBYPQIQAKU-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.69
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide

N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide (PubChem CID 11473009) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide
PubChem CID11473009
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC NameN-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)cc1
InChIInChI=1S/C21H21N3O/c1-21(2,3)17-9-11-18(12-10-17)24-20(25)16-7-5-15(6-8-16)19-22-13-4-14-23-19/h4-14H,1-3H3,(H,24,25)
InChIKeyUSGSGBYPQIQAKU-UHFFFAOYSA-N
XLogP4.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide (CID 11473009) is N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide is CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccn3)cc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide?
The InChIKey is USGSGBYPQIQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-21(2,3)17-9-11-18(12-10-17)24-20(25)16-7-5-15(6-8-16)19-22-13-4-14-23-19/h4-14H,1-3H3,(H,24,25).
What are the key properties of N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide?
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide has a molecular weight of 331.42 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 11473009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).