N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide

C22H25BrClN5O5 — CID 54363659

About N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide

N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide (PubChem CID 54363659) has the molecular formula C22H25BrClN5O5 and a molecular weight of 554.83 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide
• PubChem CID: 54363659
• Molecular Formula: C22H25BrClN5O5
• Molecular Weight: 554.83 g/mol
• Exact Mass: 553.07
• IUPAC Name: N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide
• SMILES: CC[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O
• InChI: InChI=1S/C22H25BrClN5O5/c1-2-18(16-5-12(23)6-17(24)20(16)33)29-19(32)10-25-21(34)11-3-13(7-14(30)4-11)28-22-26-8-15(31)9-27-22/h3-7,15,18,30-31,33H,2,8-10H2,1H3,(H,25,34)(H,29,32)(H2,26,27,28)/t18-/m0/s1
• InChIKey: UOGHYFLGPSVNFX-SFHVURJKSA-N
• XLogP: 2.24
• TPSA: 155.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.83
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide?

The IUPAC name of N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide (CID 54363659) is N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide?

The canonical SMILES for N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide is CC[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Br)cc(Cl)c1O.

What is the InChIKey of N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide?

The InChIKey is UOGHYFLGPSVNFX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25BrClN5O5/c1-2-18(16-5-12(23)6-17(24)20(16)33)29-19(32)10-25-21(34)11-3-13(7-14(30)4-11)28-22-26-8-15(31)9-27-22/h3-7,15,18,30-31,33H,2,8-10H2,1H3,(H,25,34)(H,29,32)(H2,26,27,28)/t18-/m0/s1.

What are the key properties of N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide?

N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide has a molecular weight of 554.83 g/mol, XLogP of 2.24, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 54363659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).