4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol

C18H27N4O3P — CID 11291880

IUPAC4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol
SMILESCCNP(=O)(OCC)C(CNc1cnc(C)cn1)c1ccc(O)c(C)c1
InChIInChI=1S/C18H27N4O3P/c1-5-22-26(24,25-6-2)17(15-7-8-16(23)13(3)9-15)11-21-18-12-19-14(4)10-20-18/h7-10,12,17,23H,5-6,11H2,1-4H3,(H,20,21)(H,22,24)
InChIKeyBIMWLAKJAJUJFN-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.79
Rot. Bonds9

About 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol

4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol (PubChem CID 11291880) has the molecular formula C18H27N4O3P and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol.

Molecular Properties

Compound Name4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol
PubChem CID11291880
Molecular FormulaC18H27N4O3P
Molecular Weight378.41 g/mol
Exact Mass378.18
IUPAC Name4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol
SMILESCCNP(=O)(OCC)C(CNc1cnc(C)cn1)c1ccc(O)c(C)c1
InChIInChI=1S/C18H27N4O3P/c1-5-22-26(24,25-6-2)17(15-7-8-16(23)13(3)9-15)11-21-18-12-19-14(4)10-20-18/h7-10,12,17,23H,5-6,11H2,1-4H3,(H,20,21)(H,22,24)
InChIKeyBIMWLAKJAJUJFN-UHFFFAOYSA-N
XLogP3.79
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol?
The IUPAC name of 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol (CID 11291880) is 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol.
What is the SMILES notation for 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol?
The canonical SMILES for 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol is CCNP(=O)(OCC)C(CNc1cnc(C)cn1)c1ccc(O)c(C)c1.
What is the InChIKey of 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol?
The InChIKey is BIMWLAKJAJUJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N4O3P/c1-5-22-26(24,25-6-2)17(15-7-8-16(23)13(3)9-15)11-21-18-12-19-14(4)10-20-18/h7-10,12,17,23H,5-6,11H2,1-4H3,(H,20,21)(H,22,24).
What are the key properties of 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol?
4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol has a molecular weight of 378.41 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[ethoxy(ethylamino)phosphoryl]-2-[(5-methylpyrazin-2-yl)amino]ethyl]-2-methylphenol is sourced from PubChem (CID 11291880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).