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

C21H28N4O2 — CID 53062063

IUPACN-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1
InChIInChI=1S/C21H28N4O2/c1-16-5-3-6-18(13-16)19-14-20(24-15-23-19)25-10-7-17(8-11-25)21(26)22-9-4-12-27-2/h3,5-6,13-15,17H,4,7-12H2,1-2H3,(H,22,26)
InChIKeyXUAPYQIBMGXZGB-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.82
Rot. Bonds7

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

N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 53062063) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID53062063
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1
InChIInChI=1S/C21H28N4O2/c1-16-5-3-6-18(13-16)19-14-20(24-15-23-19)25-10-7-17(8-11-25)21(26)22-9-4-12-27-2/h3,5-6,13-15,17H,4,7-12H2,1-2H3,(H,22,26)
InChIKeyXUAPYQIBMGXZGB-UHFFFAOYSA-N
XLogP2.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 53062063) is N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is COCCCNC(=O)C1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1.
What is the InChIKey of N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is XUAPYQIBMGXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-5-3-6-18(13-16)19-14-20(24-15-23-19)25-10-7-17(8-11-25)21(26)22-9-4-12-27-2/h3,5-6,13-15,17H,4,7-12H2,1-2H3,(H,22,26).
What are the key properties of N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53062063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).