5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol

C23H35N2O5P — CID 10114838

IUPAC5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol
SMILESCOc1c(C)cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2ccc(C)nc2C)cc1O
InChIInChI=1S/C23H35N2O5P/c1-14(2)29-31(27,30-15(3)4)13-21(25-20-10-9-17(6)24-18(20)7)19-11-16(5)23(28-8)22(26)12-19/h9-12,14-15,21,25-26H,13H2,1-8H3
InChIKeyFHFHEECKTZSVFL-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.92
Rot. Bonds10

About 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol

5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol (PubChem CID 10114838) has the molecular formula C23H35N2O5P and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol.

Molecular Properties

Compound Name5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol
PubChem CID10114838
Molecular FormulaC23H35N2O5P
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol
SMILESCOc1c(C)cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2ccc(C)nc2C)cc1O
InChIInChI=1S/C23H35N2O5P/c1-14(2)29-31(27,30-15(3)4)13-21(25-20-10-9-17(6)24-18(20)7)19-11-16(5)23(28-8)22(26)12-19/h9-12,14-15,21,25-26H,13H2,1-8H3
InChIKeyFHFHEECKTZSVFL-UHFFFAOYSA-N
XLogP5.92
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol?
The IUPAC name of 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol (CID 10114838) is 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol.
What is the SMILES notation for 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol?
The canonical SMILES for 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol is COc1c(C)cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2ccc(C)nc2C)cc1O.
What is the InChIKey of 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol?
The InChIKey is FHFHEECKTZSVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N2O5P/c1-14(2)29-31(27,30-15(3)4)13-21(25-20-10-9-17(6)24-18(20)7)19-11-16(5)23(28-8)22(26)12-19/h9-12,14-15,21,25-26H,13H2,1-8H3.
What are the key properties of 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol?
5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol has a molecular weight of 450.52 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,6-dimethyl-3-pyridinyl)amino]-2-di(propan-2-yloxy)phosphorylethyl]-2-methoxy-3-methylphenol is sourced from PubChem (CID 10114838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).