5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine

C26H30F2N4O4 — CID 129175227

About 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine

5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 129175227) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 129175227
• Molecular Formula: C26H30F2N4O4
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine
• SMILES: COc1cc(Nc2ncc(OCc3c(F)c(C)cc(OC)c3F)cn2)ccc1C1CCN(OC)CC1
• InChI: InChI=1S/C26H30F2N4O4/c1-16-11-23(34-3)25(28)21(24(16)27)15-36-19-13-29-26(30-14-19)31-18-5-6-20(22(12-18)33-2)17-7-9-32(35-4)10-8-17/h5-6,11-14,17H,7-10,15H2,1-4H3,(H,29,30,31)
• InChIKey: YDIUBVBVFYECSP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 77.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 129175227) is 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine is COc1cc(Nc2ncc(OCc3c(F)c(C)cc(OC)c3F)cn2)ccc1C1CCN(OC)CC1.

What is the InChIKey of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine?

The InChIKey is YDIUBVBVFYECSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c1-16-11-23(34-3)25(28)21(24(16)27)15-36-19-13-29-26(30-14-19)31-18-5-6-20(22(12-18)33-2)17-7-9-32(35-4)10-8-17/h5-6,11-14,17H,7-10,15H2,1-4H3,(H,29,30,31).

What are the key properties of 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine?

5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 500.55 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-(1-methoxypiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 129175227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).