1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione

C20H20FN5O5 — CID 72709082

IUPAC1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC1(C)OC2C(Cn3cc(-c4ccccc4)nn3)OC(n3cc(F)c(=O)[nH]c3=O)C2O1
InChIInChI=1S/C20H20FN5O5/c1-20(2)30-15-14(10-25-9-13(23-24-25)11-6-4-3-5-7-11)29-18(16(15)31-20)26-8-12(21)17(27)22-19(26)28/h3-9,14-16,18H,10H2,1-2H3,(H,22,27,28)
InChIKeyVFWMWSBCXSQGBX-UHFFFAOYSA-N
MW429.41 g/mol
LogP1.05
Rot. Bonds4

About 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione

1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 72709082) has the molecular formula C20H20FN5O5 and a molecular weight of 429.41 g/mol. Its IUPAC name is 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID72709082
Molecular FormulaC20H20FN5O5
Molecular Weight429.41 g/mol
Exact Mass429.14
IUPAC Name1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC1(C)OC2C(Cn3cc(-c4ccccc4)nn3)OC(n3cc(F)c(=O)[nH]c3=O)C2O1
InChIInChI=1S/C20H20FN5O5/c1-20(2)30-15-14(10-25-9-13(23-24-25)11-6-4-3-5-7-11)29-18(16(15)31-20)26-8-12(21)17(27)22-19(26)28/h3-9,14-16,18H,10H2,1-2H3,(H,22,27,28)
InChIKeyVFWMWSBCXSQGBX-UHFFFAOYSA-N
XLogP1.05
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione (CID 72709082) is 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione is CC1(C)OC2C(Cn3cc(-c4ccccc4)nn3)OC(n3cc(F)c(=O)[nH]c3=O)C2O1.
What is the InChIKey of 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is VFWMWSBCXSQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5/c1-20(2)30-15-14(10-25-9-13(23-24-25)11-6-4-3-5-7-11)29-18(16(15)31-20)26-8-12(21)17(27)22-19(26)28/h3-9,14-16,18H,10H2,1-2H3,(H,22,27,28).
What are the key properties of 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 429.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-6-[(4-phenyltriazol-1-yl)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 72709082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).