1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C16H15BrClN7O2 — CID 155201990

About 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 155201990) has the molecular formula C16H15BrClN7O2 and a molecular weight of 452.70 g/mol. Its IUPAC name is 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 155201990
• Molecular Formula: C16H15BrClN7O2
• Molecular Weight: 452.70 g/mol
• Exact Mass: 451.02
• IUPAC Name: 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: CO[C@@H](C)c1c(Br)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1
• InChI: InChI=1S/C16H15BrClN7O2/c1-9(27-2)14-11(17)7-19-8-13(14)24-16(26)23-10-5-12(18)15(20-6-10)25-21-3-4-22-25/h3-9H,1-2H3,(H2,23,24,26)/t9-/m0/s1
• InChIKey: JNGXWQYMKMJPEW-VIFPVBQESA-N
• XLogP: 3.82
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.70
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 155201990) is 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is CO[C@@H](C)c1c(Br)cncc1NC(=O)Nc1cnc(-n2nccn2)c(Cl)c1.

What is the InChIKey of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The InChIKey is JNGXWQYMKMJPEW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15BrClN7O2/c1-9(27-2)14-11(17)7-19-8-13(14)24-16(26)23-10-5-12(18)15(20-6-10)25-21-3-4-22-25/h3-9H,1-2H3,(H2,23,24,26)/t9-/m0/s1.

What are the key properties of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 452.70 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 155201990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).