5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide

C29H28BrClN4O2 — CID 58199546

About 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide

5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide (PubChem CID 58199546) has the molecular formula C29H28BrClN4O2 and a molecular weight of 579.93 g/mol. Its IUPAC name is 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 58199546
• Molecular Formula: C29H28BrClN4O2
• Molecular Weight: 579.93 g/mol
• Exact Mass: 578.11
• IUPAC Name: 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide
• SMILES: CC(C)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1cncc(Br)c1
• InChI: InChI=1S/C29H28BrClN4O2/c1-19(2)35(29(37)23-15-24(30)17-32-16-23)18-21-6-3-7-22(13-21)26-11-12-33-28(34-26)8-4-5-20-9-10-27(36)25(31)14-20/h3,6-7,9-17,19,36H,4-5,8,18H2,1-2H3
• InChIKey: JURCBXREHXMGCO-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.93
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide (CID 58199546) is 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide is CC(C)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1cncc(Br)c1.

What is the InChIKey of 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?

The InChIKey is JURCBXREHXMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrClN4O2/c1-19(2)35(29(37)23-15-24(30)17-32-16-23)18-21-6-3-7-22(13-21)26-11-12-33-28(34-26)8-4-5-20-9-10-27(36)25(31)14-20/h3,6-7,9-17,19,36H,4-5,8,18H2,1-2H3.

What are the key properties of 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide?

5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide has a molecular weight of 579.93 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 58199546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).