N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C23H24N8O — CID 162366260

IUPACN-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCCc1cnccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1
InChIInChI=1S/C23H24N8O/c1-3-16-12-24-9-7-18(16)13-27-23(32)17-5-4-6-19(11-17)26-14-21-29-30-22(31(21)2)20-8-10-25-15-28-20/h4-12,15,26H,3,13-14H2,1-2H3,(H,27,32)
InChIKeyYXZXLCPFPHZGJD-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.77
Rot. Bonds8

About N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 162366260) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID162366260
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC NameN-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCCc1cnccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1
InChIInChI=1S/C23H24N8O/c1-3-16-12-24-9-7-18(16)13-27-23(32)17-5-4-6-19(11-17)26-14-21-29-30-22(31(21)2)20-8-10-25-15-28-20/h4-12,15,26H,3,13-14H2,1-2H3,(H,27,32)
InChIKeyYXZXLCPFPHZGJD-UHFFFAOYSA-N
XLogP2.77
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 162366260) is N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is CCc1cnccc1CNC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1.
What is the InChIKey of N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is YXZXLCPFPHZGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c1-3-16-12-24-9-7-18(16)13-27-23(32)17-5-4-6-19(11-17)26-14-21-29-30-22(31(21)2)20-8-10-25-15-28-20/h4-12,15,26H,3,13-14H2,1-2H3,(H,27,32).
What are the key properties of N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 428.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-4-pyridinyl)methyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 162366260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).