4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide

C27H33N5O2 — CID 58205176

IUPAC4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide
SMILESCNc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C27H33N5O2/c1-26(2,3)19-12-8-17(9-13-19)23(33)29-22-16-21(28-7)30-25(31-22)32-24(34)18-10-14-20(15-11-18)27(4,5)6/h8-16H,1-7H3,(H3,28,29,30,31,32,33,34)
InChIKeyZTYIPQTZGYBJKA-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.62
Rot. Bonds5

About 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide

4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide (PubChem CID 58205176) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide
PubChem CID58205176
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide
SMILESCNc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C27H33N5O2/c1-26(2,3)19-12-8-17(9-13-19)23(33)29-22-16-21(28-7)30-25(31-22)32-24(34)18-10-14-20(15-11-18)27(4,5)6/h8-16H,1-7H3,(H3,28,29,30,31,32,33,34)
InChIKeyZTYIPQTZGYBJKA-UHFFFAOYSA-N
XLogP5.62
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[6-(methylamino)-2-[(4-methylbenzoyl)amino]pyrimidin-4-yl]benzamide
CID 58205190
4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide
CID 58205174
1-N-[2-[[4-(dimethylcarbamoyl)benzoyl]amino]-6-(methylamino)pyrimidin-4-yl]-4-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 58205221
N-[2-benzamido-6-(butylamino)pyrimidin-4-yl]benzamide
CID 58205178
4-methoxy-N-[2-[(4-methoxybenzoyl)amino]-6-methylpyrimidin-4-yl]benzamide
CID 66810040
N-(4-tert-butylphenyl)-6-(methylamino)pyridine-2-carboxamide
CID 62239245
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
4-tert-butyl-N-(2-methyltetrazol-5-yl)benzamide
CID 645076
4-tert-butyl-N-[5-[6-(methylamino)-2-pyridinyl]-2-oxopyrrol-3-yl]benzamide
CID 147582681
4-tert-butyl-N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]benzamide
CID 2212627
4-tert-butyl-N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)benzamide
CID 59175581
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide (CID 58205176) is 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide is CNc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide?
The InChIKey is ZTYIPQTZGYBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-26(2,3)19-12-8-17(9-13-19)23(33)29-22-16-21(28-7)30-25(31-22)32-24(34)18-10-14-20(15-11-18)27(4,5)6/h8-16H,1-7H3,(H3,28,29,30,31,32,33,34).
What are the key properties of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide?
4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide has a molecular weight of 459.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 58205176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).