1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane

C30H30ClIN6O2 — CID 158358605

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane (PubChem CID 158358605) has the molecular formula C30H30ClIN6O2 and a molecular weight of 669.97 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane
• PubChem CID: 158358605
• Molecular Formula: C30H30ClIN6O2
• Molecular Weight: 669.97 g/mol
• Exact Mass: 669.12
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c3ccccc23)cc1.[2H]CI
• InChI: InChI=1S/C29H27ClN6O2.CH3I/c1-18-9-11-19(12-10-18)36-25(17-24(35-36)29(2,3)4)33-28(37)32-22-13-14-23(21-8-6-5-7-20(21)22)38-26-15-16-31-27(30)34-26;1-2/h5-17H,1-4H3,(H2,32,33,37);1H3/i;1D
• InChIKey: GTENDZLDPLFJSX-DIYDOPDJSA-N
• XLogP: 8.56
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.97
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane (CID 158358605) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Cl)n3)c3ccccc23)cc1.[2H]CI.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane?

The InChIKey is GTENDZLDPLFJSX-DIYDOPDJSA-N. The full InChI is InChI=1S/C29H27ClN6O2.CH3I/c1-18-9-11-19(12-10-18)36-25(17-24(35-36)29(2,3)4)33-28(37)32-22-13-14-23(21-8-6-5-7-20(21)22)38-26-15-16-31-27(30)34-26;1-2/h5-17H,1-4H3,(H2,32,33,37);1H3/i;1D.

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane has a molecular weight of 669.97 g/mol, XLogP of 8.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-chloropyrimidin-4-yl)oxynaphthalen-1-yl]urea;deuterio(iodo)methane is sourced from PubChem (CID 158358605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).