[5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone

C25H24N6O3 — CID 71566341

IUPAC[5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ncccn3)c2)c1
InChIInChI=1S/C25H24N6O3/c1-33-21-6-7-23(31-28-10-11-29-31)22(16-21)25(32)30-12-13-34-17-20(30)15-18-4-2-5-19(14-18)24-26-8-3-9-27-24/h2-11,14,16,20H,12-13,15,17H2,1H3/t20-/m1/s1
InChIKeyGEVLHZAYQOXANJ-HXUWFJFHSA-N
MW456.51 g/mol
LogP2.82
Rot. Bonds6

About [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone

[5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone (PubChem CID 71566341) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone
PubChem CID71566341
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name[5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ncccn3)c2)c1
InChIInChI=1S/C25H24N6O3/c1-33-21-6-7-23(31-28-10-11-29-31)22(16-21)25(32)30-12-13-34-17-20(30)15-18-4-2-5-19(14-18)24-26-8-3-9-27-24/h2-11,14,16,20H,12-13,15,17H2,1H3/t20-/m1/s1
InChIKeyGEVLHZAYQOXANJ-HXUWFJFHSA-N
XLogP2.82
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone?
The IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone (CID 71566341) is [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone.
What is the SMILES notation for [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone?
The canonical SMILES for [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ncccn3)c2)c1.
What is the InChIKey of [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone?
The InChIKey is GEVLHZAYQOXANJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-33-21-6-7-23(31-28-10-11-29-31)22(16-21)25(32)30-12-13-34-17-20(30)15-18-4-2-5-19(14-18)24-26-8-3-9-27-24/h2-11,14,16,20H,12-13,15,17H2,1H3/t20-/m1/s1.
What are the key properties of [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone?
[5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone has a molecular weight of 456.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 71566341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).