3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one

C14H16F3N5O — CID 133367460

IUPAC3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2nccc(C(F)(F)F)n2)c1CC
InChIInChI=1S/C14H16F3N5O/c1-3-8-9(12(23)22-21-10(8)4-2)7-19-13-18-6-5-11(20-13)14(15,16)17/h5-6H,3-4,7H2,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyUXMKUCAWBSSASF-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.32
Rot. Bonds5

About 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one

3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one (PubChem CID 133367460) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one
PubChem CID133367460
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2nccc(C(F)(F)F)n2)c1CC
InChIInChI=1S/C14H16F3N5O/c1-3-8-9(12(23)22-21-10(8)4-2)7-19-13-18-6-5-11(20-13)14(15,16)17/h5-6H,3-4,7H2,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyUXMKUCAWBSSASF-UHFFFAOYSA-N
XLogP2.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one (CID 133367460) is 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one is CCc1n[nH]c(=O)c(CNc2nccc(C(F)(F)F)n2)c1CC.
What is the InChIKey of 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one?
The InChIKey is UXMKUCAWBSSASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-3-8-9(12(23)22-21-10(8)4-2)7-19-13-18-6-5-11(20-13)14(15,16)17/h5-6H,3-4,7H2,1-2H3,(H,22,23)(H,18,19,20).
What are the key properties of 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one?
3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one has a molecular weight of 327.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 133367460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).