1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione

C13H20N3O5P — CID 142619500

IUPAC1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
SMILESCOP(/C=C/C1CCNCC(n2ccc(=O)[nH]c2=O)O1)OC
InChIInChI=1S/C13H20N3O5P/c1-19-22(20-2)8-5-10-3-6-14-9-12(21-10)16-7-4-11(17)15-13(16)18/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3,(H,15,17,18)/b8-5+
InChIKeyAGASHZQBAPRQMH-VMPITWQZSA-N
MW329.29 g/mol
LogP0.53
Rot. Bonds5

About 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione

1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione (PubChem CID 142619500) has the molecular formula C13H20N3O5P and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
PubChem CID142619500
Molecular FormulaC13H20N3O5P
Molecular Weight329.29 g/mol
Exact Mass329.11
IUPAC Name1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione
SMILESCOP(/C=C/C1CCNCC(n2ccc(=O)[nH]c2=O)O1)OC
InChIInChI=1S/C13H20N3O5P/c1-19-22(20-2)8-5-10-3-6-14-9-12(21-10)16-7-4-11(17)15-13(16)18/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3,(H,15,17,18)/b8-5+
InChIKeyAGASHZQBAPRQMH-VMPITWQZSA-N
XLogP0.53
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[(E)-2-dimethoxyphosphanylethenyl]-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]pyrimidine-2,4-dione;ethane
CID 142619507
1-[6-[(E)-2-dimethylphosphorylethenyl]morpholin-2-yl]pyrimidine-2,4-dione
CID 157385494
[(E)-2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-hydroxy-dimethoxyphosphanium
CID 142554941
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;methanol
CID 169252397
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;ethane;2-methoxy-2-methylpropane;propane-2,2-diol
CID 156804182
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508
1-[(2R)-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 22855921
ethane;methoxy-N,N-di(propan-2-yl)phosphonamidous acid;1-(5-methyloxolan-2-yl)pyrimidine-2,4-dione
CID 143089389
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 23268762
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2R,5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 134259432

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione (CID 142619500) is 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione is COP(/C=C/C1CCNCC(n2ccc(=O)[nH]c2=O)O1)OC.
What is the InChIKey of 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione?
The InChIKey is AGASHZQBAPRQMH-VMPITWQZSA-N. The full InChI is InChI=1S/C13H20N3O5P/c1-19-22(20-2)8-5-10-3-6-14-9-12(21-10)16-7-4-11(17)15-13(16)18/h4-5,7-8,10,12,14H,3,6,9H2,1-2H3,(H,15,17,18)/b8-5+.
What are the key properties of 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione?
1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione has a molecular weight of 329.29 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(E)-2-dimethoxyphosphanylethenyl]-1,4-oxazepan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 142619500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).