1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea

C24H17Cl2N9O2 — CID 118596920

About 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea (PubChem CID 118596920) has the molecular formula C24H17Cl2N9O2 and a molecular weight of 534.37 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea
• PubChem CID: 118596920
• Molecular Formula: C24H17Cl2N9O2
• Molecular Weight: 534.37 g/mol
• Exact Mass: 533.09
• IUPAC Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea
• SMILES: Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(Cl)ccc3-n3nccn3)cn2)cc1
• InChI: InChI=1S/C24H17Cl2N9O2/c25-15-3-6-21(35-31-7-8-32-35)20(10-15)34-23(36)33-17-12-29-24(30-13-17)37-18-4-1-14(2-5-18)19-9-16(26)11-28-22(19)27/h1-13H,(H2,27,28)(H2,33,34,36)
• InChIKey: LGZJOGGXSVWLBY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 145.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.37
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea?

The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea (CID 118596920) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea.

What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea?

The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(Cl)ccc3-n3nccn3)cn2)cc1.

What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea?

The InChIKey is LGZJOGGXSVWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N9O2/c25-15-3-6-21(35-31-7-8-32-35)20(10-15)34-23(36)33-17-12-29-24(30-13-17)37-18-4-1-14(2-5-18)19-9-16(26)11-28-22(19)27/h1-13H,(H2,27,28)(H2,33,34,36).

What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea?

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea has a molecular weight of 534.37 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[5-chloro-2-(triazol-2-yl)phenyl]urea is sourced from PubChem (CID 118596920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).