N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide

C25H27BrN4O3 — CID 156827869

About N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide

N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 156827869) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 156827869
• Molecular Formula: C25H27BrN4O3
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.13
• IUPAC Name: N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: COc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc(Br)cc3C)cn2)C1
• InChI: InChI=1S/C25H27BrN4O3/c1-17-12-20(26)10-9-18(17)13-27-24(31)19-14-28-25(29-15-19)30-11-5-6-21(16-30)33-23-8-4-3-7-22(23)32-2/h3-4,7-10,12,14-15,21H,5-6,11,13,16H2,1-2H3,(H,27,31)/t21-/m1/s1
• InChIKey: UGBIQVXVTAHPPG-OAQYLSRUSA-N
• XLogP: 4.53
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide (CID 156827869) is N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide is COc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc(Br)cc3C)cn2)C1.

What is the InChIKey of N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is UGBIQVXVTAHPPG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-17-12-20(26)10-9-18(17)13-27-24(31)19-14-28-25(29-15-19)30-11-5-6-21(16-30)33-23-8-4-3-7-22(23)32-2/h3-4,7-10,12,14-15,21H,5-6,11,13,16H2,1-2H3,(H,27,31)/t21-/m1/s1.

What are the key properties of N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide?

N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 511.42 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 156827869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).