1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione

C19H20N4O6 — CID 90844959

IUPAC1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=C1CN(C2CC(O)C(CO)O2)C(=O)NC1=O
InChIInChI=1S/C19H20N4O6/c1-10-16(18(27)23(21-10)11-5-3-2-4-6-11)12-8-22(19(28)20-17(12)26)15-7-13(25)14(9-24)29-15/h2-6,13-15,21,24-25H,1,7-9H2,(H,20,26,28)
InChIKeyOIWPVMFBZBCDLL-UHFFFAOYSA-N
MW400.39 g/mol
LogP-2.25
Rot. Bonds3

About 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione (PubChem CID 90844959) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione
PubChem CID90844959
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Name1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione
SMILESC=c1[nH]n(-c2ccccc2)c(=O)c1=C1CN(C2CC(O)C(CO)O2)C(=O)NC1=O
InChIInChI=1S/C19H20N4O6/c1-10-16(18(27)23(21-10)11-5-3-2-4-6-11)12-8-22(19(28)20-17(12)26)15-7-13(25)14(9-24)29-15/h2-6,13-15,21,24-25H,1,7-9H2,(H,20,26,28)
InChIKeyOIWPVMFBZBCDLL-UHFFFAOYSA-N
XLogP-2.25
TPSA136.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione (CID 90844959) is 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione is C=c1[nH]n(-c2ccccc2)c(=O)c1=C1CN(C2CC(O)C(CO)O2)C(=O)NC1=O.
What is the InChIKey of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione?
The InChIKey is OIWPVMFBZBCDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-10-16(18(27)23(21-10)11-5-3-2-4-6-11)12-8-22(19(28)20-17(12)26)15-7-13(25)14(9-24)29-15/h2-6,13-15,21,24-25H,1,7-9H2,(H,20,26,28).
What are the key properties of 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione?
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione has a molecular weight of 400.39 g/mol, XLogP of -2.25, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 90844959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).