1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane

C16H19F3N6O — CID 133421206

IUPAC1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane
SMILESCCOc1ccnc(N2CCCN(c3ccc(C(F)(F)F)nn3)CC2)n1
InChIInChI=1S/C16H19F3N6O/c1-2-26-14-6-7-20-15(21-14)25-9-3-8-24(10-11-25)13-5-4-12(22-23-13)16(17,18)19/h4-7H,2-3,8-11H2,1H3
InChIKeyDDGLFVPZOLISHA-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.40
Rot. Bonds4

About 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane

1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane (PubChem CID 133421206) has the molecular formula C16H19F3N6O and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane
PubChem CID133421206
Molecular FormulaC16H19F3N6O
Molecular Weight368.36 g/mol
Exact Mass368.16
IUPAC Name1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane
SMILESCCOc1ccnc(N2CCCN(c3ccc(C(F)(F)F)nn3)CC2)n1
InChIInChI=1S/C16H19F3N6O/c1-2-26-14-6-7-20-15(21-14)25-9-3-8-24(10-11-25)13-5-4-12(22-23-13)16(17,18)19/h4-7H,2-3,8-11H2,1H3
InChIKeyDDGLFVPZOLISHA-UHFFFAOYSA-N
XLogP2.40
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane?
The IUPAC name of 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane (CID 133421206) is 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane?
The canonical SMILES for 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane is CCOc1ccnc(N2CCCN(c3ccc(C(F)(F)F)nn3)CC2)n1.
What is the InChIKey of 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane?
The InChIKey is DDGLFVPZOLISHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O/c1-2-26-14-6-7-20-15(21-14)25-9-3-8-24(10-11-25)13-5-4-12(22-23-13)16(17,18)19/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane?
1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane has a molecular weight of 368.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxypyrimidin-2-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]-1,4-diazepane is sourced from PubChem (CID 133421206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).