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

C23H18Cl2N6O3 — CID 118596579

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(3-chloro-5-methoxyphenyl)urea (PubChem CID 118596579) has the molecular formula C23H18Cl2N6O3 and a molecular weight of 497.34 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(3-chloro-5-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(3-chloro-5-methoxyphenyl)urea
• PubChem CID: 118596579
• Molecular Formula: C23H18Cl2N6O3
• Molecular Weight: 497.34 g/mol
• Exact Mass: 496.08
• IUPAC Name: 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(3-chloro-5-methoxyphenyl)urea
• SMILES: COc1cc(Cl)cc(NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)c1
• InChI: InChI=1S/C23H18Cl2N6O3/c1-33-19-7-14(24)6-16(9-19)30-22(32)31-17-11-28-23(29-12-17)34-18-4-2-13(3-5-18)20-8-15(25)10-27-21(20)26/h2-12H,1H3,(H2,26,27)(H2,30,31,32)
• InChIKey: KXKZUWMNEOQZKW-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 124.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.34
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(3-chloro-5-methoxyphenyl)urea (CID 118596579) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(3-chloro-5-methoxyphenyl)urea.

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

The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(3-chloro-5-methoxyphenyl)urea is COc1cc(Cl)cc(NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)c1.

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

The InChIKey is KXKZUWMNEOQZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N6O3/c1-33-19-7-14(24)6-16(9-19)30-22(32)31-17-11-28-23(29-12-17)34-18-4-2-13(3-5-18)20-8-15(25)10-27-21(20)26/h2-12H,1H3,(H2,26,27)(H2,30,31,32).

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-(3-chloro-5-methoxyphenyl)urea has a molecular weight of 497.34 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-chloro-5-methoxyphenyl)urea is sourced from PubChem (CID 118596579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).