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

C13H16FIN2O4 — CID 160933970

IUPAC1-[(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
SMILESCC1(C)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)C[C@](F)(CI)[C@H]2O1
InChIInChI=1S/C13H16FIN2O4/c1-12(2)20-9-7(5-13(14,6-15)10(9)21-12)17-4-3-8(18)16-11(17)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,18,19)/t7-,9+,10+,13+/m1/s1
InChIKeyGJQQAHKZWCAVDC-BDXNGKNPSA-N
MW410.18 g/mol
LogP1.14
Rot. Bonds2

About 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

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 (PubChem CID 160933970) has the molecular formula C13H16FIN2O4 and a molecular weight of 410.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID160933970
Molecular FormulaC13H16FIN2O4
Molecular Weight410.18 g/mol
Exact Mass410.01
IUPAC Name1-[(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
SMILESCC1(C)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)C[C@](F)(CI)[C@H]2O1
InChIInChI=1S/C13H16FIN2O4/c1-12(2)20-9-7(5-13(14,6-15)10(9)21-12)17-4-3-8(18)16-11(17)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,18,19)/t7-,9+,10+,13+/m1/s1
InChIKeyGJQQAHKZWCAVDC-BDXNGKNPSA-N
XLogP1.14
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 ≤ 51.14
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'}

Analyze 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 with MolForge

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Related Compounds

1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
1-[(3aS,6R,6aR)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 102238466
1-[(1R,2S,3S,4S)-4-fluoro-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 153342155
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(4S,6R)-2,2-dimethyl-4-(phosphonatomethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 140695957
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
1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
CID 71171817
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(pyrrolidin-1-ylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 25223857
1-[(4R,6R)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 173482334
1-[(3aS,6S,7R,7aR)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pyrimidine-2,4-dione
CID 712440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)C[C@](F)(CI)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is GJQQAHKZWCAVDC-BDXNGKNPSA-N. The full InChI is InChI=1S/C13H16FIN2O4/c1-12(2)20-9-7(5-13(14,6-15)10(9)21-12)17-4-3-8(18)16-11(17)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,18,19)/t7-,9+,10+,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 410.18 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160933970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).