4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea

C27H25N9O3 — CID 160708117

About 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea

4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea (PubChem CID 160708117) has the molecular formula C27H25N9O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
• PubChem CID: 160708117
• Molecular Formula: C27H25N9O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
• SMILES: Nc1ccc(Oc2ccnc(N)n2)cc1.Nc1nccc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)n1
• InChI: InChI=1S/C17H15N5O2.C10H10N4O/c18-16-19-11-10-15(22-16)24-14-8-6-13(7-9-14)21-17(23)20-12-4-2-1-3-5-12;11-7-1-3-8(4-2-7)15-9-5-6-13-10(12)14-9/h1-11H,(H2,18,19,22)(H2,20,21,23);1-6H,11H2,(H2,12,13,14)
• InChIKey: RRMOBMCIKSBVAT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 189.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea?

The IUPAC name of 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea (CID 160708117) is 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea.

What is the SMILES notation for 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea?

The canonical SMILES for 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea is Nc1ccc(Oc2ccnc(N)n2)cc1.Nc1nccc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)n1.

What is the InChIKey of 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea?

The InChIKey is RRMOBMCIKSBVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2.C10H10N4O/c18-16-19-11-10-15(22-16)24-14-8-6-13(7-9-14)21-17(23)20-12-4-2-1-3-5-12;11-7-1-3-8(4-2-7)15-9-5-6-13-10(12)14-9/h1-11H,(H2,18,19,22)(H2,20,21,23);1-6H,11H2,(H2,12,13,14).

What are the key properties of 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea?

4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea has a molecular weight of 523.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenoxy)pyrimidin-2-amine;1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea is sourced from PubChem (CID 160708117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).