N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

C36H31F6N11O — CID 118126830

IUPACN-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCOCC3)nn2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnn2)c1
InChIInChI=1S/C20H19F3N6O.C16H12F3N5/c1-13-10-14(16-2-3-18(28-27-16)29-6-8-30-9-7-29)12-15(11-13)25-19-24-5-4-17(26-19)20(21,22)23;1-10-7-11(13-3-2-5-21-24-13)9-12(8-10)22-15-20-6-4-14(23-15)16(17,18)19/h2-5,10-12H,6-9H2,1H3,(H,24,25,26);2-9H,1H3,(H,20,22,23)
InChIKeyLMLNTJCZASWJGW-UHFFFAOYSA-N
MW747.71 g/mol
LogP7.85
Rot. Bonds7

About N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118126830) has the molecular formula C36H31F6N11O and a molecular weight of 747.71 g/mol. Its IUPAC name is N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID118126830
Molecular FormulaC36H31F6N11O
Molecular Weight747.71 g/mol
Exact Mass747.26
IUPAC NameN-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCOCC3)nn2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnn2)c1
InChIInChI=1S/C20H19F3N6O.C16H12F3N5/c1-13-10-14(16-2-3-18(28-27-16)29-6-8-30-9-7-29)12-15(11-13)25-19-24-5-4-17(26-19)20(21,22)23;1-10-7-11(13-3-2-5-21-24-13)9-12(8-10)22-15-20-6-4-14(23-15)16(17,18)19/h2-5,10-12H,6-9H2,1H3,(H,24,25,26);2-9H,1H3,(H,20,22,23)
InChIKeyLMLNTJCZASWJGW-UHFFFAOYSA-N
XLogP7.85
TPSA139.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.71
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 118126830) is N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCOCC3)nn2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccnn2)c1.
What is the InChIKey of N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LMLNTJCZASWJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O.C16H12F3N5/c1-13-10-14(16-2-3-18(28-27-16)29-6-8-30-9-7-29)12-15(11-13)25-19-24-5-4-17(26-19)20(21,22)23;1-10-7-11(13-3-2-5-21-24-13)9-12(8-10)22-15-20-6-4-14(23-15)16(17,18)19/h2-5,10-12H,6-9H2,1H3,(H,24,25,26);2-9H,1H3,(H,20,22,23).
What are the key properties of N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 747.71 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;N-(3-methyl-5-pyridazin-3-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118126830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).