1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C25H29IN8O2 — CID 67176654

About 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 67176654) has the molecular formula C25H29IN8O2 and a molecular weight of 600.47 g/mol. Its IUPAC name is 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 67176654
• Molecular Formula: C25H29IN8O2
• Molecular Weight: 600.47 g/mol
• Exact Mass: 600.15
• IUPAC Name: 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CC(I)NC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2cccnn2)C3)cc1
• InChI: InChI=1S/C25H29IN8O2/c1-16-15-36-13-12-34(16)24-20-9-11-33(22-4-3-10-27-32-22)14-21(20)30-23(31-24)18-5-7-19(8-6-18)29-25(35)28-17(2)26/h3-8,10,16-17H,9,11-15H2,1-2H3,(H2,28,29,35)
• InChIKey: WWDVPUSBTFWVIF-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 67176654) is 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CC(I)NC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2cccnn2)C3)cc1.

What is the InChIKey of 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is WWDVPUSBTFWVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29IN8O2/c1-16-15-36-13-12-34(16)24-20-9-11-33(22-4-3-10-27-32-22)14-21(20)30-23(31-24)18-5-7-19(8-6-18)29-25(35)28-17(2)26/h3-8,10,16-17H,9,11-15H2,1-2H3,(H2,28,29,35).

What are the key properties of 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 600.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-iodoethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyridazin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 67176654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).