N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

C18H22N4O — CID 3221266

IUPACN-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)c(C)c1
InChIInChI=1S/C18H22N4O/c1-13-6-7-16(14(2)11-13)21-17(23)15-5-3-10-22(12-15)18-19-8-4-9-20-18/h4,6-9,11,15H,3,5,10,12H2,1-2H3,(H,21,23)
InChIKeyBLXYIRHVGASDKQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.95
Rot. Bonds3

About N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 3221266) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID3221266
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)c(C)c1
InChIInChI=1S/C18H22N4O/c1-13-6-7-16(14(2)11-13)21-17(23)15-5-3-10-22(12-15)18-19-8-4-9-20-18/h4,6-9,11,15H,3,5,10,12H2,1-2H3,(H,21,23)
InChIKeyBLXYIRHVGASDKQ-UHFFFAOYSA-N
XLogP2.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 3221266) is N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is BLXYIRHVGASDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-6-7-16(14(2)11-13)21-17(23)15-5-3-10-22(12-15)18-19-8-4-9-20-18/h4,6-9,11,15H,3,5,10,12H2,1-2H3,(H,21,23).
What are the key properties of N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 3221266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).