1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H21N3O4 — CID 100955555

IUPAC1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2O[C@@H](CO)C[C@]2(C)N(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O4/c1-8-6-16(12(19)14-10(8)18)11-13(2,15(3)4)5-9(7-17)20-11/h6,9,11,17H,5,7H2,1-4H3,(H,14,18,19)/t9-,11+,13+/m1/s1
InChIKeyIIRLIWXEHITPGH-CDMKHQONSA-N
MW283.33 g/mol
LogP-0.55
Rot. Bonds3

About 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 100955555) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID100955555
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2O[C@@H](CO)C[C@]2(C)N(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O4/c1-8-6-16(12(19)14-10(8)18)11-13(2,15(3)4)5-9(7-17)20-11/h6,9,11,17H,5,7H2,1-4H3,(H,14,18,19)/t9-,11+,13+/m1/s1
InChIKeyIIRLIWXEHITPGH-CDMKHQONSA-N
XLogP-0.55
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
1-[(2S,3S,5S)-3-(dimethylamino)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100955553
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
1-[(2R,5S)-5-(hydroxymethyl)-3-oxooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57228598
methyl (2S,3R,5S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 25061748
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
1-[5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;sulfanol
CID 177038919
1-[(6S)-6-(hydroxymethyl)morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 167109570

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 100955555) is 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2O[C@@H](CO)C[C@]2(C)N(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is IIRLIWXEHITPGH-CDMKHQONSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-8-6-16(12(19)14-10(8)18)11-13(2,15(3)4)5-9(7-17)20-11/h6,9,11,17H,5,7H2,1-4H3,(H,14,18,19)/t9-,11+,13+/m1/s1.
What are the key properties of 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 283.33 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 100955555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).