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

C26H26N6O2 — CID 71565953

IUPAC[(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3nccc(C)n3)c2)c1
InChIInChI=1S/C26H26N6O2/c1-18-6-7-24(32-28-10-11-29-32)23(14-18)26(33)31-12-13-34-17-22(31)16-20-4-3-5-21(15-20)25-27-9-8-19(2)30-25/h3-11,14-15,22H,12-13,16-17H2,1-2H3/t22-/m1/s1
InChIKeyOYWUQQROZYATHC-JOCHJYFZSA-N
MW454.53 g/mol
LogP3.42
Rot. Bonds5

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

[(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71565953) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71565953
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name[(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3nccc(C)n3)c2)c1
InChIInChI=1S/C26H26N6O2/c1-18-6-7-24(32-28-10-11-29-32)23(14-18)26(33)31-12-13-34-17-22(31)16-20-4-3-5-21(15-20)25-27-9-8-19(2)30-25/h3-11,14-15,22H,12-13,16-17H2,1-2H3/t22-/m1/s1
InChIKeyOYWUQQROZYATHC-JOCHJYFZSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71565953) is [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3nccc(C)n3)c2)c1.
What is the InChIKey of [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is OYWUQQROZYATHC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-18-6-7-24(32-28-10-11-29-32)23(14-18)26(33)31-12-13-34-17-22(31)16-20-4-3-5-21(15-20)25-27-9-8-19(2)30-25/h3-11,14-15,22H,12-13,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 454.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[3-(4-methylpyrimidin-2-yl)phenyl]methyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71565953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).