6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine

C17H14F3N5O — CID 178173716

IUPAC6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1nc(-c2ccnnc2)nc(Nc2ccc(C)cc2)c1C(F)(F)F
InChIInChI=1S/C17H14F3N5O/c1-10-3-5-12(6-4-10)23-15-13(17(18,19)20)16(26-2)25-14(24-15)11-7-8-21-22-9-11/h3-9H,1-2H3,(H,23,24,25)
InChIKeyLGNJPMVMTRJVHC-UHFFFAOYSA-N
MW361.33 g/mol
LogP4.01
Rot. Bonds4

About 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine

6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 178173716) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID178173716
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1nc(-c2ccnnc2)nc(Nc2ccc(C)cc2)c1C(F)(F)F
InChIInChI=1S/C17H14F3N5O/c1-10-3-5-12(6-4-10)23-15-13(17(18,19)20)16(26-2)25-14(24-15)11-7-8-21-22-9-11/h3-9H,1-2H3,(H,23,24,25)
InChIKeyLGNJPMVMTRJVHC-UHFFFAOYSA-N
XLogP4.01
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine (CID 178173716) is 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine is COc1nc(-c2ccnnc2)nc(Nc2ccc(C)cc2)c1C(F)(F)F.
What is the InChIKey of 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is LGNJPMVMTRJVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c1-10-3-5-12(6-4-10)23-15-13(17(18,19)20)16(26-2)25-14(24-15)11-7-8-21-22-9-11/h3-9H,1-2H3,(H,23,24,25).
What are the key properties of 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine?
6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 361.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 178173716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).