N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide

C28H30N4O — CID 108797289

IUPACN-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
SMILESCc1nc(Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C28H30N4O/c1-18-29-25(22-6-3-2-4-7-22)14-26(30-18)31-24-9-5-8-23(13-24)27(33)32-28-15-19-10-20(16-28)12-21(11-19)17-28/h2-9,13-14,19-21H,10-12,15-17H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyIHJWEDCDUWWGKL-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.89
Rot. Bonds5

About N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide

N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide (PubChem CID 108797289) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
PubChem CID108797289
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
SMILESCc1nc(Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C28H30N4O/c1-18-29-25(22-6-3-2-4-7-22)14-26(30-18)31-24-9-5-8-23(13-24)27(33)32-28-15-19-10-20(16-28)12-21(11-19)17-28/h2-9,13-14,19-21H,10-12,15-17H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyIHJWEDCDUWWGKL-UHFFFAOYSA-N
XLogP5.89
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797307
N-(4-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797118
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
N-(2-acetamidoethyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808500
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-(6-methyl-2-pyridinyl)benzamide
CID 108808501
3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]-N-naphthalen-1-ylbenzamide
CID 108797255
N-(2-bromophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808430
4-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]butanoic acid
CID 108797173
N-(4-methoxyphenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108797139
N-(2,4-difluorophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808397
2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 108808375
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808466

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?
The IUPAC name of N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide (CID 108797289) is N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?
The canonical SMILES for N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide is Cc1nc(Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc(-c2ccccc2)n1.
What is the InChIKey of N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?
The InChIKey is IHJWEDCDUWWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-18-29-25(22-6-3-2-4-7-22)14-26(30-18)31-24-9-5-8-23(13-24)27(33)32-28-15-19-10-20(16-28)12-21(11-19)17-28/h2-9,13-14,19-21H,10-12,15-17H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide?
N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide has a molecular weight of 438.58 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 108797289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).