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

C22H23FIN5O5 — CID 72709007

IUPAC3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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(Cc5ccccc5)nn4)c3=O)C2O1
InChIInChI=1S/C22H23FIN5O5/c1-22(2)33-17-16(8-24)32-20(18(17)34-22)29-12-15(23)19(30)28(21(29)31)11-14-10-27(26-25-14)9-13-6-4-3-5-7-13/h3-7,10,12,16-18,20H,8-9,11H2,1-2H3
InChIKeyWDKWLTKBKCPSSI-UHFFFAOYSA-N
MW583.36 g/mol
LogP1.69
Rot. Bonds6

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

3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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 72709007) has the molecular formula C22H23FIN5O5 and a molecular weight of 583.36 g/mol. Its IUPAC name is 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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 Name3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
PubChem CID72709007
Molecular FormulaC22H23FIN5O5
Molecular Weight583.36 g/mol
Exact Mass583.07
IUPAC Name3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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(Cc5ccccc5)nn4)c3=O)C2O1
InChIInChI=1S/C22H23FIN5O5/c1-22(2)33-17-16(8-24)32-20(18(17)34-22)29-12-15(23)19(30)28(21(29)31)11-14-10-27(26-25-14)9-13-6-4-3-5-7-13/h3-7,10,12,16-18,20H,8-9,11H2,1-2H3
InChIKeyWDKWLTKBKCPSSI-UHFFFAOYSA-N
XLogP1.69
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.36
LogP ≤ 51.69
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 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (CID 72709007) is 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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(Cc5ccccc5)nn4)c3=O)C2O1.
What is the InChIKey of 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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 WDKWLTKBKCPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FIN5O5/c1-22(2)33-17-16(8-24)32-20(18(17)34-22)29-12-15(23)19(30)28(21(29)31)11-14-10-27(26-25-14)9-13-6-4-3-5-7-13/h3-7,10,12,16-18,20H,8-9,11H2,1-2H3.
What are the key properties of 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-1-[6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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 583.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltriazol-4-yl)methyl]-5-fluoro-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 72709007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).