N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide

C21H28N4O — CID 20972697

IUPACN-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-c2cnc(NC3CCCCC3)nc2)cc1
InChIInChI=1S/C21H28N4O/c1-2-3-13-22-20(26)17-11-9-16(10-12-17)18-14-23-21(24-15-18)25-19-7-5-4-6-8-19/h9-12,14-15,19H,2-8,13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyHHXQVVGPZBGKRS-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.42
Rot. Bonds7

About N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide

N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide (PubChem CID 20972697) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide
PubChem CID20972697
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-c2cnc(NC3CCCCC3)nc2)cc1
InChIInChI=1S/C21H28N4O/c1-2-3-13-22-20(26)17-11-9-16(10-12-17)18-14-23-21(24-15-18)25-19-7-5-4-6-8-19/h9-12,14-15,19H,2-8,13H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyHHXQVVGPZBGKRS-UHFFFAOYSA-N
XLogP4.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(cyclohexylamino)pyrimidine-5-carboxamide
CID 109248050
4-[2-(cyclohexylamino)pyrimidin-5-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 53108652
N-(4-butylphenyl)-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide
CID 53108619
4-[2-(cyclohexylamino)pyrimidin-5-yl]-N-(4-ethylphenyl)benzamide
CID 53108614
2-(cycloheptylamino)-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251731
2-(cycloheptylamino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253363
N-benzyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]-N-methylbenzamide
CID 53108650
3-[2-(cyclohexylamino)pyrimidin-5-yl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 95086304
N-butyl-4-phenylbenzamide
CID 3637649
2-(cycloheptylamino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256112
4-N-cyclopentyl-1-N-propylbenzene-1,4-dicarboxamide
CID 109042876
N-cyclohexyl-4-(4-pentylphenyl)benzamide
CID 3315464

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide?
The IUPAC name of N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide (CID 20972697) is N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide?
The canonical SMILES for N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide is CCCCNC(=O)c1ccc(-c2cnc(NC3CCCCC3)nc2)cc1.
What is the InChIKey of N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide?
The InChIKey is HHXQVVGPZBGKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-3-13-22-20(26)17-11-9-16(10-12-17)18-14-23-21(24-15-18)25-19-7-5-4-6-8-19/h9-12,14-15,19H,2-8,13H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide?
N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide has a molecular weight of 352.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(cyclohexylamino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 20972697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).