5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea

C31H27N11O — CID 69371953

About 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea

5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea (PubChem CID 69371953) has the molecular formula C31H27N11O and a molecular weight of 569.63 g/mol. Its IUPAC name is 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
• PubChem CID: 69371953
• Molecular Formula: C31H27N11O
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.24
• IUPAC Name: 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
• SMILES: Nc1cccc(C#Cc2c(N)ncnc2N)c1.Nc1ncnc(N)c1C#Cc1cccc(NC(=O)Nc2ccccc2)c1
• InChI: InChI=1S/C19H16N6O.C12H11N5/c20-17-16(18(21)23-12-22-17)10-9-13-5-4-8-15(11-13)25-19(26)24-14-6-2-1-3-7-14;13-9-3-1-2-8(6-9)4-5-10-11(14)16-7-17-12(10)15/h1-8,11-12H,(H2,24,25,26)(H4,20,21,22,23);1-3,6-7H,13H2,(H4,14,15,16,17)
• InChIKey: HSJDGRLVVWFDIK-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 222.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea?

The IUPAC name of 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea (CID 69371953) is 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea.

What is the SMILES notation for 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea?

The canonical SMILES for 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea is Nc1cccc(C#Cc2c(N)ncnc2N)c1.Nc1ncnc(N)c1C#Cc1cccc(NC(=O)Nc2ccccc2)c1.

What is the InChIKey of 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea?

The InChIKey is HSJDGRLVVWFDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O.C12H11N5/c20-17-16(18(21)23-12-22-17)10-9-13-5-4-8-15(11-13)25-19(26)24-14-6-2-1-3-7-14;13-9-3-1-2-8(6-9)4-5-10-11(14)16-7-17-12(10)15/h1-8,11-12H,(H2,24,25,26)(H4,20,21,22,23);1-3,6-7H,13H2,(H4,14,15,16,17).

What are the key properties of 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea?

5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea has a molecular weight of 569.63 g/mol, XLogP of 3.31, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea is sourced from PubChem (CID 69371953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).