N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

C21H28N4O — CID 53062056

IUPACN-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1
InChIInChI=1S/C21H28N4O/c1-3-4-10-22-21(26)17-8-11-25(12-9-17)20-14-19(23-15-24-20)18-7-5-6-16(2)13-18/h5-7,13-15,17H,3-4,8-12H2,1-2H3,(H,22,26)
InChIKeyRUJBCHXFJYHKCI-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.58
Rot. Bonds6

About N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 53062056) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID53062056
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCCCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1
InChIInChI=1S/C21H28N4O/c1-3-4-10-22-21(26)17-8-11-25(12-9-17)20-14-19(23-15-24-20)18-7-5-6-16(2)13-18/h5-7,13-15,17H,3-4,8-12H2,1-2H3,(H,22,26)
InChIKeyRUJBCHXFJYHKCI-UHFFFAOYSA-N
XLogP3.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062063
1-[6-(3-methylphenyl)pyrimidin-4-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 53062120
N-hexyl-1-(6-phenylpyrimidin-4-yl)piperidine-4-carboxamide
CID 53061994
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-hexylpiperidine-4-carboxamide
CID 53005503
N-(3-ethoxypropyl)-1-[6-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062132
N-butyl-N-ethyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062072
N-[3-(diethylamino)propyl]-1-[6-(3-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062200
1-[6-(3-methylphenyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 53062124
N-butyl-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53009839
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 53005508
1-(6-phenylpyrimidin-4-yl)-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 53062035
1-[5-(3-methylphenyl)pyrimidin-2-yl]-N-pentylpiperidine-4-carboxamide
CID 53107235

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 53062056) is N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is CCCCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1.
What is the InChIKey of N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is RUJBCHXFJYHKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-4-10-22-21(26)17-8-11-25(12-9-17)20-14-19(23-15-24-20)18-7-5-6-16(2)13-18/h5-7,13-15,17H,3-4,8-12H2,1-2H3,(H,22,26).
What are the key properties of N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53062056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).