4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline

C38H33ClF6N14 — CID 159429490

IUPAC4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline
SMILESCc1cc(C)n(-c2nc(Cl)cc(-n3cccn3)n2)n1.Cc1cc(C)n(-c2nc(Nc3cccc(C(F)(F)F)c3)cc(-n3cccn3)n2)n1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N7.C12H11ClN6.C7H6F3N/c1-12-9-13(2)29(27-12)18-25-16(11-17(26-18)28-8-4-7-23-28)24-15-6-3-5-14(10-15)19(20,21)22;1-8-6-9(2)19(17-8)12-15-10(13)7-11(16-12)18-5-3-4-14-18;8-7(9,10)5-2-1-3-6(11)4-5/h3-11H,1-2H3,(H,24,25,26);3-7H,1-2H3;1-4H,11H2
InChIKeyLQUOJOPTSBTQSF-UHFFFAOYSA-N
MW835.22 g/mol
LogP8.63
Rot. Bonds6

About 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline

4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline (PubChem CID 159429490) has the molecular formula C38H33ClF6N14 and a molecular weight of 835.22 g/mol. Its IUPAC name is 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline
PubChem CID159429490
Molecular FormulaC38H33ClF6N14
Molecular Weight835.22 g/mol
Exact Mass834.26
IUPAC Name4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline
SMILESCc1cc(C)n(-c2nc(Cl)cc(-n3cccn3)n2)n1.Cc1cc(C)n(-c2nc(Nc3cccc(C(F)(F)F)c3)cc(-n3cccn3)n2)n1.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N7.C12H11ClN6.C7H6F3N/c1-12-9-13(2)29(27-12)18-25-16(11-17(26-18)28-8-4-7-23-28)24-15-6-3-5-14(10-15)19(20,21)22;1-8-6-9(2)19(17-8)12-15-10(13)7-11(16-12)18-5-3-4-14-18;8-7(9,10)5-2-1-3-6(11)4-5/h3-11H,1-2H3,(H,24,25,26);3-7H,1-2H3;1-4H,11H2
InChIKeyLQUOJOPTSBTQSF-UHFFFAOYSA-N
XLogP8.63
TPSA160.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.22
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline with MolForge

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Related Compounds

5-chloro-2-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 164628181
5-chloro-4-(1-methyl-1H-pyrazol-3-yl)-N-(4-(3-(6-methylpyridin-3-yl)-1H-1,2,4-triazol-1-yl)phenyl)pyridin-2-amine
CID 54580615
US10202390, Example 9
CID 124159012
US11208400, Example 179
CID 134440052
US11208400, Example 474
CID 134440133
US11208400, Example 473
CID 134440180
US11208400, Example 511
CID 134440197
US11208400, Example 172
CID 134440422
US11208400, Example 559
CID 134440527
US11208400, Example 548
CID 134440605
US11208400, Example 479
CID 134440892
US11208400, Example 550
CID 134440894

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline (CID 159429490) is 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline is Cc1cc(C)n(-c2nc(Cl)cc(-n3cccn3)n2)n1.Cc1cc(C)n(-c2nc(Nc3cccc(C(F)(F)F)c3)cc(-n3cccn3)n2)n1.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline?
The InChIKey is LQUOJOPTSBTQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7.C12H11ClN6.C7H6F3N/c1-12-9-13(2)29(27-12)18-25-16(11-17(26-18)28-8-4-7-23-28)24-15-6-3-5-14(10-15)19(20,21)22;1-8-6-9(2)19(17-8)12-15-10(13)7-11(16-12)18-5-3-4-14-18;8-7(9,10)5-2-1-3-6(11)4-5/h3-11H,1-2H3,(H,24,25,26);3-7H,1-2H3;1-4H,11H2.
What are the key properties of 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline?
4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline has a molecular weight of 835.22 g/mol, XLogP of 8.63, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidine;2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine;3-(trifluoromethyl)aniline is sourced from PubChem (CID 159429490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).