3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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

C22H21Cl2FIN5O5 — CID 72709008

IUPAC3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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(Cc5cccc(Cl)c5Cl)nn4)c3=O)C2O1
InChIInChI=1S/C22H21Cl2FIN5O5/c1-22(2)35-17-15(6-26)34-20(18(17)36-22)31-10-14(25)19(32)30(21(31)33)9-12-8-29(28-27-12)7-11-4-3-5-13(23)16(11)24/h3-5,8,10,15,17-18,20H,6-7,9H2,1-2H3
InChIKeyLFSFPAHKMFWENY-UHFFFAOYSA-N
MW652.25 g/mol
LogP3.00
Rot. Bonds6

About 3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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-[(2,3-dichlorophenyl)methyl]triazol-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 72709008) has the molecular formula C22H21Cl2FIN5O5 and a molecular weight of 652.25 g/mol. Its IUPAC name is 3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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-[(2,3-dichlorophenyl)methyl]triazol-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 CID72709008
Molecular FormulaC22H21Cl2FIN5O5
Molecular Weight652.25 g/mol
Exact Mass650.99
IUPAC Name3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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(Cc5cccc(Cl)c5Cl)nn4)c3=O)C2O1
InChIInChI=1S/C22H21Cl2FIN5O5/c1-22(2)35-17-15(6-26)34-20(18(17)36-22)31-10-14(25)19(32)30(21(31)33)9-12-8-29(28-27-12)7-11-4-3-5-13(23)16(11)24/h3-5,8,10,15,17-18,20H,6-7,9H2,1-2H3
InChIKeyLFSFPAHKMFWENY-UHFFFAOYSA-N
XLogP3.00
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.25
LogP ≤ 53.00
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-[(2,3-dichlorophenyl)methyl]triazol-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-[(2,3-dichlorophenyl)methyl]triazol-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 72709008) is 3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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-[(2,3-dichlorophenyl)methyl]triazol-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-[(2,3-dichlorophenyl)methyl]triazol-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(Cc5cccc(Cl)c5Cl)nn4)c3=O)C2O1.
What is the InChIKey of 3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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 LFSFPAHKMFWENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FIN5O5/c1-22(2)35-17-15(6-26)34-20(18(17)36-22)31-10-14(25)19(32)30(21(31)33)9-12-8-29(28-27-12)7-11-4-3-5-13(23)16(11)24/h3-5,8,10,15,17-18,20H,6-7,9H2,1-2H3.
What are the key properties of 3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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-[(2,3-dichlorophenyl)methyl]triazol-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 652.25 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2,3-dichlorophenyl)methyl]triazol-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 72709008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).