1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one

C12H21N2O5P — CID 20651983

IUPAC1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one
SMILESCCC(Cn1ccc(C)nc1=O)OCP(=O)(OC)OC
InChIInChI=1S/C12H21N2O5P/c1-5-11(19-9-20(16,17-3)18-4)8-14-7-6-10(2)13-12(14)15/h6-7,11H,5,8-9H2,1-4H3
InChIKeyGMGWSLMRXMXPKE-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.79
Rot. Bonds8

About 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one

1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one (PubChem CID 20651983) has the molecular formula C12H21N2O5P and a molecular weight of 304.28 g/mol. Its IUPAC name is 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one
PubChem CID20651983
Molecular FormulaC12H21N2O5P
Molecular Weight304.28 g/mol
Exact Mass304.12
IUPAC Name1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one
SMILESCCC(Cn1ccc(C)nc1=O)OCP(=O)(OC)OC
InChIInChI=1S/C12H21N2O5P/c1-5-11(19-9-20(16,17-3)18-4)8-14-7-6-10(2)13-12(14)15/h6-7,11H,5,8-9H2,1-4H3
InChIKeyGMGWSLMRXMXPKE-UHFFFAOYSA-N
XLogP1.79
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
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-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one?
The IUPAC name of 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one (CID 20651983) is 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one is CCC(Cn1ccc(C)nc1=O)OCP(=O)(OC)OC.
What is the InChIKey of 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one?
The InChIKey is GMGWSLMRXMXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O5P/c1-5-11(19-9-20(16,17-3)18-4)8-14-7-6-10(2)13-12(14)15/h6-7,11H,5,8-9H2,1-4H3.
What are the key properties of 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one?
1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one has a molecular weight of 304.28 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethoxyphosphorylmethoxy)butyl]-4-methylpyrimidin-2-one is sourced from PubChem (CID 20651983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).