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

C23H30N8O — CID 90600388

IUPACN-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)c(C)c1
InChIInChI=1S/C23H30N8O/c1-4-29(5-2)19-6-7-20(17(3)12-19)28-23(32)18-8-10-30(11-9-18)21-13-22(26-15-25-21)31-16-24-14-27-31/h6-7,12-16,18H,4-5,8-11H2,1-3H3,(H,28,32)
InChIKeyZAFZZDDLGLKDNR-UHFFFAOYSA-N
MW434.55 g/mol
LogP3.07
Rot. Bonds7

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

N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 90600388) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID90600388
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)c(C)c1
InChIInChI=1S/C23H30N8O/c1-4-29(5-2)19-6-7-20(17(3)12-19)28-23(32)18-8-10-30(11-9-18)21-13-22(26-15-25-21)31-16-24-14-27-31/h6-7,12-16,18H,4-5,8-11H2,1-3H3,(H,28,32)
InChIKeyZAFZZDDLGLKDNR-UHFFFAOYSA-N
XLogP3.07
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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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-ethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600331
N-(2-bromo-4-methylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810857
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-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90514320
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600330
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 90600327
N-(3-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600324
N-(4-propan-2-ylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600321
N-[4-(diethylamino)-2-methylphenyl]-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 30365604
N-[4-(diethylamino)-2-methylphenyl]cyclohexanecarboxamide
CID 837088
N-ethyl-N-phenyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600377

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 90600388) is N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is CCN(CC)c1ccc(NC(=O)C2CCN(c3cc(-n4cncn4)ncn3)CC2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is ZAFZZDDLGLKDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O/c1-4-29(5-2)19-6-7-20(17(3)12-19)28-23(32)18-8-10-30(11-9-18)21-13-22(26-15-25-21)31-16-24-14-27-31/h6-7,12-16,18H,4-5,8-11H2,1-3H3,(H,28,32).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 434.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 90600388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).