1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione

C13H16FIN2O4 — CID 156573949

IUPAC1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@@H]2[C@@](F)(CI)CC[C@]2(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C13H16FIN2O4/c1-11(2)20-9-12(14,7-15)4-5-13(9,21-11)17-6-3-8(18)16-10(17)19/h3,6,9H,4-5,7H2,1-2H3,(H,16,18,19)/t9-,12+,13+/m1/s1
InChIKeySRHUDTHNURAYJX-ICCXJUOJSA-N
MW410.18 g/mol
LogP1.28
Rot. Bonds2

About 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione

1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione (PubChem CID 156573949) has the molecular formula C13H16FIN2O4 and a molecular weight of 410.18 g/mol. Its IUPAC name is 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione
PubChem CID156573949
Molecular FormulaC13H16FIN2O4
Molecular Weight410.18 g/mol
Exact Mass410.01
IUPAC Name1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione
SMILESCC1(C)O[C@@H]2[C@@](F)(CI)CC[C@]2(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C13H16FIN2O4/c1-11(2)20-9-12(14,7-15)4-5-13(9,21-11)17-6-3-8(18)16-10(17)19/h3,6,9H,4-5,7H2,1-2H3,(H,16,18,19)/t9-,12+,13+/m1/s1
InChIKeySRHUDTHNURAYJX-ICCXJUOJSA-N
XLogP1.28
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aS,4R,6R,6aS)-4-fluoro-4-(iodomethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 160933970
N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175888837
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(3aR,4R,6aS)-2,2,3a-trimethyl-6,6a-dihydro-4H-thieno[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 71625246
1-[(3aR,5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pyrimidine-2,4-dione
CID 102372704
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
1-[(1R,4S,5R)-4-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-1-yl]pyrimidine-2,4-dione
CID 57332516
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 140976474

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione (CID 156573949) is 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione is CC1(C)O[C@@H]2[C@@](F)(CI)CC[C@]2(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione?
The InChIKey is SRHUDTHNURAYJX-ICCXJUOJSA-N. The full InChI is InChI=1S/C13H16FIN2O4/c1-11(2)20-9-12(14,7-15)4-5-13(9,21-11)17-6-3-8(18)16-10(17)19/h3,6,9H,4-5,7H2,1-2H3,(H,16,18,19)/t9-,12+,13+/m1/s1.
What are the key properties of 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione?
1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione has a molecular weight of 410.18 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,6aS)-6-fluoro-6-(iodomethyl)-2,2-dimethyl-5,6a-dihydro-4H-cyclopenta[d][1,3]dioxol-3a-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 156573949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).