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

C26H26N6O2 — CID 118117572

IUPAC[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cccc(-c3ncccn3)c2)c1
InChIInChI=1S/C26H26N6O2/c1-18-7-8-24(32-29-11-12-30-32)23(13-18)26(33)31-16-19(2)34-17-22(31)15-20-5-3-6-21(14-20)25-27-9-4-10-28-25/h3-14,19,22H,15-17H2,1-2H3/t19-,22-/m1/s1
InChIKeyACKAOVNXPNOWIE-DENIHFKCSA-N
MW454.53 g/mol
LogP3.50
Rot. Bonds5

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

[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118117572) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118117572
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cccc(-c3ncccn3)c2)c1
InChIInChI=1S/C26H26N6O2/c1-18-7-8-24(32-29-11-12-30-32)23(13-18)26(33)31-16-19(2)34-17-22(31)15-20-5-3-6-21(14-20)25-27-9-4-10-28-25/h3-14,19,22H,15-17H2,1-2H3/t19-,22-/m1/s1
InChIKeyACKAOVNXPNOWIE-DENIHFKCSA-N
XLogP3.50
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{(5R)-5-Methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl}quinazoline
CID 46868664
(4,4-Difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 90298385
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[(3-pyrrol-1-ylphenyl)methyl]morpholin-4-yl]methanone
CID 71565875
[4-chloro-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]methanone
CID 89560239
[(7R)-4-(2,5-dimethylpyrimidin-4-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 122191738
4-(5-fluoro-2-pyridinyl)-2-[[(2S)-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinan-2-yl]methyl]-1,2,4-triazol-3-one
CID 150278464
[(2S)-2-[[1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 156012568
[5-Methyl-2-(triazol-2-yl)phenyl]-[6-(4-phenylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]methanone
CID 69931624
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]methanone
CID 71565729
[(3R)-3-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methyl]morpholin-4-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 71565793
[(R)-3-(4-methoxy-3-pyrimidin-2-yl-benzyl)-morpholin-4-yl]-(2-[1,2,3]triazol-2-yl-phenyl)-methanone
CID 71565871
[(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71565953

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118117572) is [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cccc(-c3ncccn3)c2)c1.
What is the InChIKey of [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ACKAOVNXPNOWIE-DENIHFKCSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-18-7-8-24(32-29-11-12-30-32)23(13-18)26(33)31-16-19(2)34-17-22(31)15-20-5-3-6-21(14-20)25-27-9-4-10-28-25/h3-14,19,22H,15-17H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 454.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-[(3-pyrimidin-2-ylphenyl)methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118117572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).