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

C36H30F6N10O2 — CID 159472909

IUPACethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ncccn2)c1
InChIInChI=1S/C20H18F3N5O2.C16H12F3N5/c1-2-30-18(29)9-7-14-6-8-16(28-27-14)13-4-3-5-15(12-13)25-19-24-11-10-17(26-19)20(21,22)23;1-10-7-11(14-20-4-2-5-21-14)9-12(8-10)23-15-22-6-3-13(24-15)16(17,18)19/h3-6,8,10-12H,2,7,9H2,1H3,(H,24,25,26);2-9H,1H3,(H,22,23,24)
InChIKeyLWAGBUALFZMWJW-UHFFFAOYSA-N
MW748.69 g/mol
LogP8.20
Rot. Bonds10

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

ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 159472909) has the molecular formula C36H30F6N10O2 and a molecular weight of 748.69 g/mol. Its IUPAC name is ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Nameethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID159472909
Molecular FormulaC36H30F6N10O2
Molecular Weight748.69 g/mol
Exact Mass748.25
IUPAC Nameethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ncccn2)c1
InChIInChI=1S/C20H18F3N5O2.C16H12F3N5/c1-2-30-18(29)9-7-14-6-8-16(28-27-14)13-4-3-5-15(12-13)25-19-24-11-10-17(26-19)20(21,22)23;1-10-7-11(14-20-4-2-5-21-14)9-12(8-10)23-15-22-6-3-13(24-15)16(17,18)19/h3-6,8,10-12H,2,7,9H2,1H3,(H,24,25,26);2-9H,1H3,(H,22,23,24)
InChIKeyLWAGBUALFZMWJW-UHFFFAOYSA-N
XLogP8.20
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.69
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-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

Related Compounds

Ethyl 3-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
CID 118307591
Ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
CID 118307629
5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077975
Ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate
CID 72709142
3-[6-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid
CID 72709144
Ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate
CID 72709146
Ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]propanoate
CID 118092561
Ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-3-yl]propanoate
CID 118092736
3-[6-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]propanoic acid
CID 118092755
Ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]propanoate
CID 118092859
Ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-2-yl]propanoate
CID 118092875
Ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridin-3-yl]propanoate
CID 118092920

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 159472909) is ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is CCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ncccn2)c1.
What is the InChIKey of ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LWAGBUALFZMWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2.C16H12F3N5/c1-2-30-18(29)9-7-14-6-8-16(28-27-14)13-4-3-5-15(12-13)25-19-24-11-10-17(26-19)20(21,22)23;1-10-7-11(14-20-4-2-5-21-14)9-12(8-10)23-15-22-6-3-13(24-15)16(17,18)19/h3-6,8,10-12H,2,7,9H2,1H3,(H,24,25,26);2-9H,1H3,(H,22,23,24).
What are the key properties of ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 748.69 g/mol, XLogP of 8.20, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoate;N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 159472909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).