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3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide

C27H30N8O2 — CID 162366001

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)nnc1-c1ccncn1
InChIInChI=1S/C27H30N8O2/c1-34-25(32-33-26(34)24-9-10-28-19-31-24)17-29-23-8-4-7-20(15-23)27(36)30-16-21-5-2-3-6-22(21)18-35-11-13-37-14-12-35/h2-10,15,19,29H,11-14,16-18H2,1H3,(H,30,36)
InChIKeyOZJZECMSXLFQDN-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.65
Rot. Bonds9

About 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide (PubChem CID 162366001) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
PubChem CID162366001
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
SMILESCn1c(CNc2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)nnc1-c1ccncn1
InChIInChI=1S/C27H30N8O2/c1-34-25(32-33-26(34)24-9-10-28-19-31-24)17-29-23-8-4-7-20(15-23)27(36)30-16-21-5-2-3-6-22(21)18-35-11-13-37-14-12-35/h2-10,15,19,29H,11-14,16-18H2,1H3,(H,30,36)
InChIKeyOZJZECMSXLFQDN-UHFFFAOYSA-N
XLogP2.65
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide (CID 162366001) is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide is Cn1c(CNc2cccc(C(=O)NCc3ccccc3CN3CCOCC3)c2)nnc1-c1ccncn1.
What is the InChIKey of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is OZJZECMSXLFQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-34-25(32-33-26(34)24-9-10-28-19-31-24)17-29-23-8-4-7-20(15-23)27(36)30-16-21-5-2-3-6-22(21)18-35-11-13-37-14-12-35/h2-10,15,19,29H,11-14,16-18H2,1H3,(H,30,36).
What are the key properties of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide?
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 498.59 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 162366001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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