1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea

C29H36N8O3 — CID 66585773

About 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea

1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea (PubChem CID 66585773) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea
• PubChem CID: 66585773
• Molecular Formula: C29H36N8O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea
• SMILES: CC(C)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C29H36N8O3/c1-20(2)25-32-26(34-28(33-25)37-16-18-40-19-17-37)21-4-8-23(9-5-21)30-29(39)31-24-10-6-22(7-11-24)27(38)36-14-12-35(3)13-15-36/h4-11,20H,12-19H2,1-3H3,(H2,30,31,39)
• InChIKey: MWIRUYWLQMSCFJ-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea?

The IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea (CID 66585773) is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea.

What is the SMILES notation for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea?

The canonical SMILES for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea is CC(C)c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)cc2)nc(N2CCOCC2)n1.

What is the InChIKey of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea?

The InChIKey is MWIRUYWLQMSCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-20(2)25-32-26(34-28(33-25)37-16-18-40-19-17-37)21-4-8-23(9-5-21)30-29(39)31-24-10-6-22(7-11-24)27(38)36-14-12-35(3)13-15-36/h4-11,20H,12-19H2,1-3H3,(H2,30,31,39).

What are the key properties of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea?

1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea has a molecular weight of 544.66 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea is sourced from PubChem (CID 66585773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).