1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione

C18H23N2O6P — CID 171528676

IUPAC1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
SMILESCOC(CCn1cc(C)c(=O)[nH]c1=O)COP1OCc2cc(C)ccc2O1
InChIInChI=1S/C18H23N2O6P/c1-12-4-5-16-14(8-12)10-24-27(26-16)25-11-15(23-3)6-7-20-9-13(2)17(21)19-18(20)22/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,19,21,22)
InChIKeyPTJMLIYYHANNPJ-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.41
Rot. Bonds7

About 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione

1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 171528676) has the molecular formula C18H23N2O6P and a molecular weight of 394.36 g/mol. Its IUPAC name is 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
PubChem CID171528676
Molecular FormulaC18H23N2O6P
Molecular Weight394.36 g/mol
Exact Mass394.13
IUPAC Name1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
SMILESCOC(CCn1cc(C)c(=O)[nH]c1=O)COP1OCc2cc(C)ccc2O1
InChIInChI=1S/C18H23N2O6P/c1-12-4-5-16-14(8-12)10-24-27(26-16)25-11-15(23-3)6-7-20-9-13(2)17(21)19-18(20)22/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,19,21,22)
InChIKeyPTJMLIYYHANNPJ-UHFFFAOYSA-N
XLogP2.41
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione (CID 171528676) is 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione is COC(CCn1cc(C)c(=O)[nH]c1=O)COP1OCc2cc(C)ccc2O1.
What is the InChIKey of 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PTJMLIYYHANNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O6P/c1-12-4-5-16-14(8-12)10-24-27(26-16)25-11-15(23-3)6-7-20-9-13(2)17(21)19-18(20)22/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,19,21,22).
What are the key properties of 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione?
1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 394.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 171528676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).