1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea

C17H18BrN5O3 — CID 155202073

About 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea

1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea (PubChem CID 155202073) has the molecular formula C17H18BrN5O3 and a molecular weight of 420.27 g/mol. Its IUPAC name is 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
• PubChem CID: 155202073
• Molecular Formula: C17H18BrN5O3
• Molecular Weight: 420.27 g/mol
• Exact Mass: 419.06
• IUPAC Name: 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea
• SMILES: COc1ncc(NC(=O)Nc2cnc(C)c(Br)c2[C@H](C)OC)cc1C#N
• InChI: InChI=1S/C17H18BrN5O3/c1-9-15(18)14(10(2)25-3)13(8-20-9)23-17(24)22-12-5-11(6-19)16(26-4)21-7-12/h5,7-8,10H,1-4H3,(H2,22,23,24)/t10-/m0/s1
• InChIKey: XPCWDACVPHTPFB-JTQLQIEISA-N
• XLogP: 3.78
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.27
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?

The IUPAC name of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea (CID 155202073) is 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea.

What is the SMILES notation for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?

The canonical SMILES for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea is COc1ncc(NC(=O)Nc2cnc(C)c(Br)c2[C@H](C)OC)cc1C#N.

What is the InChIKey of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?

The InChIKey is XPCWDACVPHTPFB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18BrN5O3/c1-9-15(18)14(10(2)25-3)13(8-20-9)23-17(24)22-12-5-11(6-19)16(26-4)21-7-12/h5,7-8,10H,1-4H3,(H2,22,23,24)/t10-/m0/s1.

What are the key properties of 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea?

1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea has a molecular weight of 420.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]-3-(5-cyano-6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 155202073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).