1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

C22H23N7O3 — CID 87059834

About 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 87059834) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

• Compound Name: 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
• PubChem CID: 87059834
• Molecular Formula: C22H23N7O3
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.19
• IUPAC Name: 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea
• SMILES: O=CCCc1nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C22H23N7O3/c30-13-1-2-19-26-20(28-21(27-19)29-11-14-32-15-12-29)16-3-5-17(6-4-16)24-22(31)25-18-7-9-23-10-8-18/h3-10,13H,1-2,11-12,14-15H2,(H2,23,24,25,31)
• InChIKey: YJLQZMIBBIGVOD-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The IUPAC name of 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 87059834) is 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea.

What is the SMILES notation for 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The canonical SMILES for 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is O=CCCc1nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc(N2CCOCC2)n1.

What is the InChIKey of 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

The InChIKey is YJLQZMIBBIGVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c30-13-1-2-19-26-20(28-21(27-19)29-11-14-32-15-12-29)16-3-5-17(6-4-16)24-22(31)25-18-7-9-23-10-8-18/h3-10,13H,1-2,11-12,14-15H2,(H2,23,24,25,31).

What are the key properties of 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea?

1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 433.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-morpholin-4-yl-6-(3-oxopropyl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 87059834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).