1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C20H23F2N4O6P — CID 144829530

IUPAC1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN1CCC(NP(OCC2CC(F)(F)C(n3ccc(=O)[nH]c3=O)O2)Oc2ccccc2)C1=O
InChIInChI=1S/C20H23F2N4O6P/c1-25-9-7-15(17(25)28)24-33(32-13-5-3-2-4-6-13)30-12-14-11-20(21,22)18(31-14)26-10-8-16(27)23-19(26)29/h2-6,8,10,14-15,18,24H,7,9,11-12H2,1H3,(H,23,27,29)
InChIKeyLEOCEPGRCFGGOO-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.60
Rot. Bonds8

About 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 144829530) has the molecular formula C20H23F2N4O6P and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID144829530
Molecular FormulaC20H23F2N4O6P
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCN1CCC(NP(OCC2CC(F)(F)C(n3ccc(=O)[nH]c3=O)O2)Oc2ccccc2)C1=O
InChIInChI=1S/C20H23F2N4O6P/c1-25-9-7-15(17(25)28)24-33(32-13-5-3-2-4-6-13)30-12-14-11-20(21,22)18(31-14)26-10-8-16(27)23-19(26)29/h2-6,8,10,14-15,18,24H,7,9,11-12H2,1H3,(H,23,27,29)
InChIKeyLEOCEPGRCFGGOO-UHFFFAOYSA-N
XLogP1.60
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3,3-difluoro-5-[[methyl(phenoxy)phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;3-propan-2-yloxolan-2-one
CID 144827955
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144592417
1-[(2R,3R,5S)-3-fluoro-3-methyl-5-(phosphorosooxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118327336
propyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 142289099
2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 144610358
1-[3-chloro-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 123500574
2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
CID 171568504
ethane;propan-2-yl 4-[[(5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-methylbutanoate
CID 145193021
propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144807321
[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 134221087
benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate
CID 144827946
propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate
CID 134275418

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 144829530) is 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is CN1CCC(NP(OCC2CC(F)(F)C(n3ccc(=O)[nH]c3=O)O2)Oc2ccccc2)C1=O.
What is the InChIKey of 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LEOCEPGRCFGGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N4O6P/c1-25-9-7-15(17(25)28)24-33(32-13-5-3-2-4-6-13)30-12-14-11-20(21,22)18(31-14)26-10-8-16(27)23-19(26)29/h2-6,8,10,14-15,18,24H,7,9,11-12H2,1H3,(H,23,27,29).
What are the key properties of 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 484.40 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 144829530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).