4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide

C26H29N3O2 — CID 3310322

IUPAC4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ncccn2)cc1
InChIInChI=1S/C26H29N3O2/c1-25(2,3)20-12-8-18(9-13-20)22(30)29(24-27-16-7-17-28-24)23(31)19-10-14-21(15-11-19)26(4,5)6/h7-17H,1-6H3
InChIKeyDVDBCKHXZJBZNU-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.56
Rot. Bonds3

About 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide

4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide (PubChem CID 3310322) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide
PubChem CID3310322
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ncccn2)cc1
InChIInChI=1S/C26H29N3O2/c1-25(2,3)20-12-8-18(9-13-20)22(30)29(24-27-16-7-17-28-24)23(31)19-10-14-21(15-11-19)26(4,5)6/h7-17H,1-6H3
InChIKeyDVDBCKHXZJBZNU-UHFFFAOYSA-N
XLogP5.56
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(pyridin-2-ylmethylcarbamoyl)-N-sulfanylbenzamide
CID 89499214
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
S-pyridin-2-yl 4-tert-butylbenzenecarbothioate
CID 901065
4-tert-butyl-N-[1-[[2-(dimethylamino)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 46470503
4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide
CID 89499160
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-pyridin-2-ylbenzamide
CID 35573650
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
(4-tert-butylphenyl)-quinolin-8-ylmethanone
CID 102581511
N,4-ditert-butyl-N'-chlorobenzohydrazide
CID 57155431
4-tert-butyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 35939821

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide?
The IUPAC name of 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide (CID 3310322) is 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide?
The canonical SMILES for 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide is CC(C)(C)c1ccc(C(=O)N(C(=O)c2ccc(C(C)(C)C)cc2)c2ncccn2)cc1.
What is the InChIKey of 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide?
The InChIKey is DVDBCKHXZJBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-25(2,3)20-12-8-18(9-13-20)22(30)29(24-27-16-7-17-28-24)23(31)19-10-14-21(15-11-19)26(4,5)6/h7-17H,1-6H3.
What are the key properties of 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide?
4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-tert-butylbenzoyl)-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 3310322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).