1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione

C13H16N2O6 — CID 52915111

IUPAC1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2OC[C@H]3OC(C)(C)O[C@H]3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O6/c1-6-4-15(12(18)14-10(6)17)11-8(16)9-7(5-19-11)20-13(2,3)21-9/h4,7,9,11H,5H2,1-3H3,(H,14,17,18)/t7-,9-,11+/m1/s1
InChIKeyACARHHHOBOQIAS-ZOFUNIGCSA-N
MW296.28 g/mol
LogP-0.54
Rot. Bonds1

About 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione

1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 52915111) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione
PubChem CID52915111
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2OC[C@H]3OC(C)(C)O[C@H]3C2=O)c(=O)[nH]c1=O
InChIInChI=1S/C13H16N2O6/c1-6-4-15(12(18)14-10(6)17)11-8(16)9-7(5-19-11)20-13(2,3)21-9/h4,7,9,11H,5H2,1-3H3,(H,14,17,18)/t7-,9-,11+/m1/s1
InChIKeyACARHHHOBOQIAS-ZOFUNIGCSA-N
XLogP-0.54
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,6S,7aS)-2,2-dimethyl-7-methylidene-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
CID 52915231
1-[(1R,8R)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]-5-methylpyrimidine-2,4-dione
CID 71207043
1-(7,7-dimethyl-6,8-dioxaspiro[3.5]nonan-2-yl)-5-methylpyrimidine-2,4-dione
CID 638926
1-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14079545
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methylpyrimidine-2,4-dione
CID 14562069
1-[(3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-fluoropyrimidine-2,4-dione
CID 52916335
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190454
5-methyl-1-[(1R,3S,5R)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 10421694

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione (CID 52915111) is 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2OC[C@H]3OC(C)(C)O[C@H]3C2=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ACARHHHOBOQIAS-ZOFUNIGCSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-6-4-15(12(18)14-10(6)17)11-8(16)9-7(5-19-11)20-13(2,3)21-9/h4,7,9,11H,5H2,1-3H3,(H,14,17,18)/t7-,9-,11+/m1/s1.
What are the key properties of 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione?
1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 296.28 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 52915111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).