1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one

C22H23F3N6O4 — CID 154784544

IUPAC1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one
SMILESO=C1CCN(C(=O)C2=COCCO2)CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CCN1
InChIInChI=1S/C22H23F3N6O4/c23-22(24,25)17-12-18(29-20(28-17)15-2-1-4-26-13-15)30-7-5-27-19(32)3-6-31(9-8-30)21(33)16-14-34-10-11-35-16/h1-2,4,12-14H,3,5-11H2,(H,27,32)
InChIKeyKHKILEMYBFLFFB-UHFFFAOYSA-N
MW492.46 g/mol
LogP1.60
Rot. Bonds3

About 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one

1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one (PubChem CID 154784544) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one
PubChem CID154784544
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one
SMILESO=C1CCN(C(=O)C2=COCCO2)CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CCN1
InChIInChI=1S/C22H23F3N6O4/c23-22(24,25)17-12-18(29-20(28-17)15-2-1-4-26-13-15)30-7-5-27-19(32)3-6-31(9-8-30)21(33)16-14-34-10-11-35-16/h1-2,4,12-14H,3,5-11H2,(H,27,32)
InChIKeyKHKILEMYBFLFFB-UHFFFAOYSA-N
XLogP1.60
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one?
The IUPAC name of 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one (CID 154784544) is 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one is O=C1CCN(C(=O)C2=COCCO2)CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CCN1.
What is the InChIKey of 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one?
The InChIKey is KHKILEMYBFLFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c23-22(24,25)17-12-18(29-20(28-17)15-2-1-4-26-13-15)30-7-5-27-19(32)3-6-31(9-8-30)21(33)16-14-34-10-11-35-16/h1-2,4,12-14H,3,5-11H2,(H,27,32).
What are the key properties of 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one?
1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one has a molecular weight of 492.46 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one is sourced from PubChem (CID 154784544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).