4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine

C29H26N6O — CID 123644006

About 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine

4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 123644006) has the molecular formula C29H26N6O and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
• PubChem CID: 123644006
• Molecular Formula: C29H26N6O
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.22
• IUPAC Name: 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
• SMILES: c1ccc(Oc2ccc3[nH]cc(CCNc4nccc(NCc5ccc6[nH]ccc6c5)n4)c3c2)cc1
• InChI: InChI=1S/C29H26N6O/c1-2-4-23(5-3-1)36-24-7-9-27-25(17-24)22(19-33-27)11-14-31-29-32-15-12-28(35-29)34-18-20-6-8-26-21(16-20)10-13-30-26/h1-10,12-13,15-17,19,30,33H,11,14,18H2,(H2,31,32,34,35)
• InChIKey: LZWLYNKEQVFKRS-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 90.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine (CID 123644006) is 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is c1ccc(Oc2ccc3[nH]cc(CCNc4nccc(NCc5ccc6[nH]ccc6c5)n4)c3c2)cc1.

What is the InChIKey of 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?

The InChIKey is LZWLYNKEQVFKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O/c1-2-4-23(5-3-1)36-24-7-9-27-25(17-24)22(19-33-27)11-14-31-29-32-15-12-28(35-29)34-18-20-6-8-26-21(16-20)10-13-30-26/h1-10,12-13,15-17,19,30,33H,11,14,18H2,(H2,31,32,34,35).

What are the key properties of 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine?

4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 474.57 g/mol, XLogP of 6.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1H-indol-5-ylmethyl)-2-N-[2-(5-phenoxy-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 123644006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).