1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid

C14H14F3N5O3 — CID 166709953

IUPAC1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid
SMILESCC(c1ncccn1)N(Cc1ccc(OCC(F)(F)F)nn1)C(=O)O
InChIInChI=1S/C14H14F3N5O3/c1-9(12-18-5-2-6-19-12)22(13(23)24)7-10-3-4-11(21-20-10)25-8-14(15,16)17/h2-6,9H,7-8H2,1H3,(H,23,24)
InChIKeyFRQDDYBQJGEEFK-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.45
Rot. Bonds6

About 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid

1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid (PubChem CID 166709953) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid
PubChem CID166709953
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Name1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid
SMILESCC(c1ncccn1)N(Cc1ccc(OCC(F)(F)F)nn1)C(=O)O
InChIInChI=1S/C14H14F3N5O3/c1-9(12-18-5-2-6-19-12)22(13(23)24)7-10-3-4-11(21-20-10)25-8-14(15,16)17/h2-6,9H,7-8H2,1H3,(H,23,24)
InChIKeyFRQDDYBQJGEEFK-UHFFFAOYSA-N
XLogP2.45
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid?
The IUPAC name of 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid (CID 166709953) is 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid.
What is the SMILES notation for 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid?
The canonical SMILES for 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid is CC(c1ncccn1)N(Cc1ccc(OCC(F)(F)F)nn1)C(=O)O.
What is the InChIKey of 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid?
The InChIKey is FRQDDYBQJGEEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-9(12-18-5-2-6-19-12)22(13(23)24)7-10-3-4-11(21-20-10)25-8-14(15,16)17/h2-6,9H,7-8H2,1H3,(H,23,24).
What are the key properties of 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid?
1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid has a molecular weight of 357.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-ylethyl-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 166709953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).