5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

C22H22F2IN5O5 — CID 72709006

IUPAC5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(CI)OC(n3cc(F)c(=O)n(Cc4cn(Cc5ccccc5F)nn4)c3=O)C2O1
InChIInChI=1S/C22H22F2IN5O5/c1-22(2)34-17-16(7-25)33-20(18(17)35-22)30-11-15(24)19(31)29(21(30)32)10-13-9-28(27-26-13)8-12-5-3-4-6-14(12)23/h3-6,9,11,16-18,20H,7-8,10H2,1-2H3
InChIKeyIPKNRVYKKQZHMS-UHFFFAOYSA-N
MW601.35 g/mol
LogP1.83
Rot. Bonds6

About 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (PubChem CID 72709006) has the molecular formula C22H22F2IN5O5 and a molecular weight of 601.35 g/mol. Its IUPAC name is 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
PubChem CID72709006
Molecular FormulaC22H22F2IN5O5
Molecular Weight601.35 g/mol
Exact Mass601.06
IUPAC Name5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
SMILESCC1(C)OC2C(CI)OC(n3cc(F)c(=O)n(Cc4cn(Cc5ccccc5F)nn4)c3=O)C2O1
InChIInChI=1S/C22H22F2IN5O5/c1-22(2)34-17-16(7-25)33-20(18(17)35-22)30-11-15(24)19(31)29(21(30)32)10-13-9-28(27-26-13)8-12-5-3-4-6-14(12)23/h3-6,9,11,16-18,20H,7-8,10H2,1-2H3
InChIKeyIPKNRVYKKQZHMS-UHFFFAOYSA-N
XLogP1.83
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (CID 72709006) is 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is CC1(C)OC2C(CI)OC(n3cc(F)c(=O)n(Cc4cn(Cc5ccccc5F)nn4)c3=O)C2O1.
What is the InChIKey of 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The InChIKey is IPKNRVYKKQZHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2IN5O5/c1-22(2)34-17-16(7-25)33-20(18(17)35-22)30-11-15(24)19(31)29(21(30)32)10-13-9-28(27-26-13)8-12-5-3-4-6-14(12)23/h3-6,9,11,16-18,20H,7-8,10H2,1-2H3.
What are the key properties of 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione has a molecular weight of 601.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 72709006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).