(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile

C13H15N3O4 — CID 54264197

IUPAC(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile
SMILESCC(=O)C[C@]1(C#N)CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C13H15N3O4/c1-8-6-16(12(19)15-11(8)18)10-3-4-13(7-14,20-10)5-9(2)17/h6,10H,3-5H2,1-2H3,(H,15,18,19)/t10-,13+/m1/s1
InChIKeyRFPHTTCASFRROC-MFKMUULPSA-N
MW277.28 g/mol
LogP0.40
Rot. Bonds3

About (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile

(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile (PubChem CID 54264197) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile
PubChem CID54264197
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile
SMILESCC(=O)C[C@]1(C#N)CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C13H15N3O4/c1-8-6-16(12(19)15-11(8)18)10-3-4-13(7-14,20-10)5-9(2)17/h6,10H,3-5H2,1-2H3,(H,15,18,19)/t10-,13+/m1/s1
InChIKeyRFPHTTCASFRROC-MFKMUULPSA-N
XLogP0.40
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile with MolForge

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Related Compounds

1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190454
1-[(2R,5S)-5-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 138485351
1-[(2S,5R)-5-(hydroxymethyl)-5-phenyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102285706
[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67875666
(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 54125745
1-[(2R,4S,5R)-5-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15333771
(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 11356875
1-[2-(2-hydroxyethyl)-1,2-oxazolidin-5-yl]-5-methylpyrimidine-2,4-dione
CID 10562076
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
(2R,5R)-3-hydroxy-2-(hydroxymethyl)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 68992819
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile?
The IUPAC name of (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile (CID 54264197) is (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile?
The canonical SMILES for (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile is CC(=O)C[C@]1(C#N)CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile?
The InChIKey is RFPHTTCASFRROC-MFKMUULPSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-8-6-16(12(19)15-11(8)18)10-3-4-13(7-14,20-10)5-9(2)17/h6,10H,3-5H2,1-2H3,(H,15,18,19)/t10-,13+/m1/s1.
What are the key properties of (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile?
(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile is sourced from PubChem (CID 54264197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).