N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H18FN3O4 — CID 122303388

IUPACN-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(Oc2ccccc2F)nc(C)c1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C21H18FN3O4/c1-12-19(13(2)24-21(23-12)29-15-8-4-3-7-14(15)22)25-20(26)18-11-27-16-9-5-6-10-17(16)28-18/h3-10,18H,11H2,1-2H3,(H,25,26)
InChIKeyBBTIXSIWDYFFBG-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.80
Rot. Bonds4

About N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 122303388) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID122303388
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC NameN-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(Oc2ccccc2F)nc(C)c1NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C21H18FN3O4/c1-12-19(13(2)24-21(23-12)29-15-8-4-3-7-14(15)22)25-20(26)18-11-27-16-9-5-6-10-17(16)28-18/h3-10,18H,11H2,1-2H3,(H,25,26)
InChIKeyBBTIXSIWDYFFBG-UHFFFAOYSA-N
XLogP3.80
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 122303388) is N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc(Oc2ccccc2F)nc(C)c1NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BBTIXSIWDYFFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-12-19(13(2)24-21(23-12)29-15-8-4-3-7-14(15)22)25-20(26)18-11-27-16-9-5-6-10-17(16)28-18/h3-10,18H,11H2,1-2H3,(H,25,26).
What are the key properties of N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 122303388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).