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

C18H20ClN7O3 — CID 155202059

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea (PubChem CID 155202059) has the molecular formula C18H20ClN7O3 and a molecular weight of 417.86 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea
• PubChem CID: 155202059
• Molecular Formula: C18H20ClN7O3
• Molecular Weight: 417.86 g/mol
• Exact Mass: 417.13
• IUPAC Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea
• SMILES: COc1c(C)ncc(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c1[C@H](C)OC
• InChI: InChI=1S/C18H20ClN7O3/c1-10-16(29-4)15(11(2)28-3)14(9-20-10)25-18(27)24-12-7-13(19)17(21-8-12)26-22-5-6-23-26/h5-9,11H,1-4H3,(H2,24,25,27)/t11-/m0/s1
• InChIKey: CQJWKCKTSDPPHH-NSHDSACASA-N
• XLogP: 3.38
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.86
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea (CID 155202059) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea.

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

The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea is COc1c(C)ncc(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c1[C@H](C)OC.

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

The InChIKey is CQJWKCKTSDPPHH-NSHDSACASA-N. The full InChI is InChI=1S/C18H20ClN7O3/c1-10-16(29-4)15(11(2)28-3)14(9-20-10)25-18(27)24-12-7-13(19)17(21-8-12)26-22-5-6-23-26/h5-9,11H,1-4H3,(H2,24,25,27)/t11-/m0/s1.

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

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea has a molecular weight of 417.86 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea is sourced from PubChem (CID 155202059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).