2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine

C25H26N4O — CID 176626237

IUPAC2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine
SMILES[C-]#[N+]C1CN(c2nccc(COc3ccc(C(C)(C)c4ccc(C)cc4)cc3)n2)C1
InChIInChI=1S/C25H26N4O/c1-18-5-7-19(8-6-18)25(2,3)20-9-11-23(12-10-20)30-17-21-13-14-27-24(28-21)29-15-22(16-29)26-4/h5-14,22H,15-17H2,1-3H3
InChIKeyNATOOJZBYDBRBK-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.80
Rot. Bonds6

About 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine

2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine (PubChem CID 176626237) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine.

Molecular Properties

Compound Name2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine
PubChem CID176626237
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine
SMILES[C-]#[N+]C1CN(c2nccc(COc3ccc(C(C)(C)c4ccc(C)cc4)cc3)n2)C1
InChIInChI=1S/C25H26N4O/c1-18-5-7-19(8-6-18)25(2,3)20-9-11-23(12-10-20)30-17-21-13-14-27-24(28-21)29-15-22(16-29)26-4/h5-14,22H,15-17H2,1-3H3
InChIKeyNATOOJZBYDBRBK-UHFFFAOYSA-N
XLogP4.80
TPSA42.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine?
The IUPAC name of 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine (CID 176626237) is 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine.
What is the SMILES notation for 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine?
The canonical SMILES for 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine is [C-]#[N+]C1CN(c2nccc(COc3ccc(C(C)(C)c4ccc(C)cc4)cc3)n2)C1.
What is the InChIKey of 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine?
The InChIKey is NATOOJZBYDBRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-18-5-7-19(8-6-18)25(2,3)20-9-11-23(12-10-20)30-17-21-13-14-27-24(28-21)29-15-22(16-29)26-4/h5-14,22H,15-17H2,1-3H3.
What are the key properties of 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine?
2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine has a molecular weight of 398.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanoazetidin-1-yl)-4-[[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]pyrimidine is sourced from PubChem (CID 176626237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).