N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

C21H28N4O — CID 53006937

IUPACN-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCC(C)NC(=O)C1CCN(c2ccnc(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C21H28N4O/c1-4-16(3)23-21(26)18-10-13-25(14-11-18)19-9-12-22-20(24-19)17-7-5-15(2)6-8-17/h5-9,12,16,18H,4,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyJPMMJPMNKLSTRF-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.58
Rot. Bonds5

About N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 53006937) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID53006937
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCC(C)NC(=O)C1CCN(c2ccnc(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C21H28N4O/c1-4-16(3)23-21(26)18-10-13-25(14-11-18)19-9-12-22-20(24-19)17-7-5-15(2)6-8-17/h5-9,12,16,18H,4,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyJPMMJPMNKLSTRF-UHFFFAOYSA-N
XLogP3.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

N-(4-ethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53078051
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
N-(4-ethoxyphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53078059
1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 93068187
N-[(2S)-butan-2-yl]-1-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 95092882
N-butan-2-yl-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384683
1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(2-methylphenyl)piperidine-4-carboxamide
CID 53078012
1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 53034149
N-butan-2-yl-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025183
N-[(2R)-butan-2-yl]-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 92889356
N-butan-2-yl-1-[5-[(2,4-dimethylphenyl)carbamoylamino]-2-pyridinyl]piperidine-4-carboxamide
CID 46397110
N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53077994

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 53006937) is N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is CCC(C)NC(=O)C1CCN(c2ccnc(-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is JPMMJPMNKLSTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-16(3)23-21(26)18-10-13-25(14-11-18)19-9-12-22-20(24-19)17-7-5-15(2)6-8-17/h5-9,12,16,18H,4,10-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53006937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).