4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

C51H45Cl3F2N16O5 — CID 159679270

About 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 159679270) has the molecular formula C51H45Cl3F2N16O5 and a molecular weight of 1106.38 g/mol. Its IUPAC name is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

• Compound Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
• PubChem CID: 159679270
• Molecular Formula: C51H45Cl3F2N16O5
• Molecular Weight: 1106.38 g/mol
• Exact Mass: 1104.28
• IUPAC Name: 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
• SMILES: CCOc1cc(OCC)cc(C(=O)Nc2cc(Oc3cc(-c4cnn(C)c4)ncn3)ccc2F)c1.Clc1cc(Cl)ncn1.Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(F)c(N)c3)ncn2)cn1
• InChI: InChI=1S/C25H24FN5O4.C14H12FN5O.C8H7ClN4.C4H2Cl2N2/c1-4-33-19-8-16(9-20(10-19)34-5-2)25(32)30-23-11-18(6-7-21(23)26)35-24-12-22(27-15-28-24)17-13-29-31(3)14-17;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-11(15)12(16)4-10;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7;5-3-1-4(6)8-2-7-3/h6-15H,4-5H2,1-3H3,(H,30,32);2-8H,16H2,1H3;2-5H,1H3;1-2H
• InChIKey: MUZWZVQTIGBJOF-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 248.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.38
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

The IUPAC name of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (CID 159679270) is 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

What is the SMILES notation for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

The canonical SMILES for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is CCOc1cc(OCC)cc(C(=O)Nc2cc(Oc3cc(-c4cnn(C)c4)ncn3)ccc2F)c1.Clc1cc(Cl)ncn1.Cn1cc(-c2cc(Cl)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(F)c(N)c3)ncn2)cn1.

What is the InChIKey of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

The InChIKey is MUZWZVQTIGBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4.C14H12FN5O.C8H7ClN4.C4H2Cl2N2/c1-4-33-19-8-16(9-20(10-19)34-5-2)25(32)30-23-11-18(6-7-21(23)26)35-24-12-22(27-15-28-24)17-13-29-31(3)14-17;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-11(15)12(16)4-10;1-13-4-6(3-12-13)7-2-8(9)11-5-10-7;5-3-1-4(6)8-2-7-3/h6-15H,4-5H2,1-3H3,(H,30,32);2-8H,16H2,1H3;2-5H,1H3;1-2H.

What are the key properties of 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?

4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 1106.38 g/mol, XLogP of 10.56, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-(1-methylpyrazol-4-yl)pyrimidine;4,6-dichloropyrimidine;3,5-diethoxy-N-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]benzamide;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 159679270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).