5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C18H21N2O6P — CID 153342290

IUPAC5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cccc2c1OP(OCC1CCC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIInChI=1S/C18H21N2O6P/c1-11-4-3-5-13-9-23-27(26-16(11)13)24-10-14-6-7-15(25-14)20-8-12(2)17(21)19-18(20)22/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,19,21,22)
InChIKeyRCKHAKFJTYLFAJ-UHFFFAOYSA-N
MW392.35 g/mol
LogP2.68
Rot. Bonds4

About 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 153342290) has the molecular formula C18H21N2O6P and a molecular weight of 392.35 g/mol. Its IUPAC name is 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID153342290
Molecular FormulaC18H21N2O6P
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCc1cccc2c1OP(OCC1CCC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIInChI=1S/C18H21N2O6P/c1-11-4-3-5-13-9-23-27(26-16(11)13)24-10-14-6-7-15(25-14)20-8-12(2)17(21)19-18(20)22/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,19,21,22)
InChIKeyRCKHAKFJTYLFAJ-UHFFFAOYSA-N
XLogP2.68
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 156804218
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 153341978
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione;fluoromethane
CID 164882016
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 153342502
1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 171528639
CID 171529014
CID 171529014
1-[5-[(6-chloro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171529077
1-[5-[(6,7,8-trimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580678
1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 156804197
(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolane-2-carbaldehyde
CID 156804266
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 153342290) is 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is Cc1cccc2c1OP(OCC1CCC(n3cc(C)c(=O)[nH]c3=O)O1)OC2.
What is the InChIKey of 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is RCKHAKFJTYLFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O6P/c1-11-4-3-5-13-9-23-27(26-16(11)13)24-10-14-6-7-15(25-14)20-8-12(2)17(21)19-18(20)22/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,19,21,22).
What are the key properties of 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 392.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 153342290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).