N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

C19H20BrN7O — CID 71810857

IUPACN-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)c(Br)c1
InChIInChI=1S/C19H20BrN7O/c1-13-2-3-16(15(20)8-13)25-19(28)14-4-6-26(7-5-14)17-9-18(23-11-22-17)27-12-21-10-24-27/h2-3,8-12,14H,4-7H2,1H3,(H,25,28)
InChIKeyVVJAXLOTIUUSPU-UHFFFAOYSA-N
MW442.32 g/mol
LogP2.98
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 71810857) has the molecular formula C19H20BrN7O and a molecular weight of 442.32 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID71810857
Molecular FormulaC19H20BrN7O
Molecular Weight442.32 g/mol
Exact Mass441.09
IUPAC NameN-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)c(Br)c1
InChIInChI=1S/C19H20BrN7O/c1-13-2-3-16(15(20)8-13)25-19(28)14-4-6-26(7-5-14)17-9-18(23-11-22-17)27-12-21-10-24-27/h2-3,8-12,14H,4-7H2,1H3,(H,25,28)
InChIKeyVVJAXLOTIUUSPU-UHFFFAOYSA-N
XLogP2.98
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600295
N-(2-chlorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600326
N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600388
N-(2-ethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600331
N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600321
N-(4-sulfamoylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810830
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600330
N-(3-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600324
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90600327
N-(2-bromo-4-methylphenyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 108805686
N-(1,3-benzothiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600307
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810832

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 71810857) is N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is VVJAXLOTIUUSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN7O/c1-13-2-3-16(15(20)8-13)25-19(28)14-4-6-26(7-5-14)17-9-18(23-11-22-17)27-12-21-10-24-27/h2-3,8-12,14H,4-7H2,1H3,(H,25,28).
What are the key properties of N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 442.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 71810857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).