N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

C20H26N4O — CID 654683

IUPACN-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCCC(C)c1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C20H26N4O/c1-3-15(2)16-7-9-18(10-8-16)23-19(25)17-6-4-13-24(14-17)20-21-11-5-12-22-20/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,23,25)
InChIKeyZOHUDETUNXAXKB-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.85
Rot. Bonds5

About N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 654683) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID654683
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCCC(C)c1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C20H26N4O/c1-3-15(2)16-7-9-18(10-8-16)23-19(25)17-6-4-13-24(14-17)20-21-11-5-12-22-20/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,23,25)
InChIKeyZOHUDETUNXAXKB-UHFFFAOYSA-N
XLogP3.85
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 654683) is N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is CCC(C)c1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is ZOHUDETUNXAXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-15(2)16-7-9-18(10-8-16)23-19(25)17-6-4-13-24(14-17)20-21-11-5-12-22-20/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,23,25).
What are the key properties of N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 654683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).