4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

C44H36Cl2F3N15O3 — CID 158328705

IUPAC4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
SMILESCn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(N)cc3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncn2)cn1
InChIInChI=1S/C22H16ClF3N6O2.C14H13N5O.C8H7ClN4/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-5-2-14(3-6-16)30-21(33)31-15-4-7-18(23)17(8-15)22(24,25)26;1-19-8-10(7-18-19)13-6-14(17-9-16-13)20-12-4-2-11(15)3-5-12;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7/h2-12H,1H3,(H2,30,31,33);2-9H,15H2,1H3;2-5H,1H3
InChIKeyGPSSQTCLVUMBTK-UHFFFAOYSA-N
MW950.77 g/mol
LogP9.77
Rot. Bonds9

About 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 158328705) has the molecular formula C44H36Cl2F3N15O3 and a molecular weight of 950.77 g/mol. Its IUPAC name is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
PubChem CID158328705
Molecular FormulaC44H36Cl2F3N15O3
Molecular Weight950.77 g/mol
Exact Mass949.25
IUPAC Name4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
SMILESCn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(N)cc3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncn2)cn1
InChIInChI=1S/C22H16ClF3N6O2.C14H13N5O.C8H7ClN4/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-5-2-14(3-6-16)30-21(33)31-15-4-7-18(23)17(8-15)22(24,25)26;1-19-8-10(7-18-19)13-6-14(17-9-16-13)20-12-4-2-11(15)3-5-12;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7/h2-12H,1H3,(H2,30,31,33);2-9H,15H2,1H3;2-5H,1H3
InChIKeyGPSSQTCLVUMBTK-UHFFFAOYSA-N
XLogP9.77
TPSA216.41 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.77
LogP ≤ 59.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline with MolForge

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Related Compounds

US9902709, Comparative example 2
CID 66550618
1-[4-[3-Chloro-2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91971317
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[3-fluoro-2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]urea
CID 118449695
US9902709, Comparative example 3
CID 118449765
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[3-methyl-2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]urea
CID 118449767
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
CID 171350679
US9902709, Comparative example 4
CID 118449887
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 16214878
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]urea
CID 25242490
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 57411021
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
CID 58396722
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]urea
CID 58397289

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The IUPAC name of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (CID 158328705) is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(N)cc3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncn2)cn1.
What is the InChIKey of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The InChIKey is GPSSQTCLVUMBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2.C14H13N5O.C8H7ClN4/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-5-2-14(3-6-16)30-21(33)31-15-4-7-18(23)17(8-15)22(24,25)26;1-19-8-10(7-18-19)13-6-14(17-9-16-13)20-12-4-2-11(15)3-5-12;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7/h2-12H,1H3,(H2,30,31,33);2-9H,15H2,1H3;2-5H,1H3.
What are the key properties of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 950.77 g/mol, XLogP of 9.77, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 158328705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).