tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate

C29H26ClN7O6 — CID 118686121

About tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate

tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate (PubChem CID 118686121) has the molecular formula C29H26ClN7O6 and a molecular weight of 604.02 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate
• PubChem CID: 118686121
• Molecular Formula: C29H26ClN7O6
• Molecular Weight: 604.02 g/mol
• Exact Mass: 603.16
• IUPAC Name: tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc(C(=O)Nc2cnc(Nc3ccc(Oc4ccon4)cc3)n(Cc3ccc(Cl)cc3)c2=O)cn1
• InChI: InChI=1S/C29H26ClN7O6/c1-29(2,3)43-28(40)37-17-19(14-32-37)25(38)34-23-15-31-27(36(26(23)39)16-18-4-6-20(30)7-5-18)33-21-8-10-22(11-9-21)42-24-12-13-41-35-24/h4-15,17H,16H2,1-3H3,(H,31,33)(H,34,38)
• InChIKey: KFHVNDSHLKXFDL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 155.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.02
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate (CID 118686121) is tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C(=O)Nc2cnc(Nc3ccc(Oc4ccon4)cc3)n(Cc3ccc(Cl)cc3)c2=O)cn1.

What is the InChIKey of tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate?

The InChIKey is KFHVNDSHLKXFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O6/c1-29(2,3)43-28(40)37-17-19(14-32-37)25(38)34-23-15-31-27(36(26(23)39)16-18-4-6-20(30)7-5-18)33-21-8-10-22(11-9-21)42-24-12-13-41-35-24/h4-15,17H,16H2,1-3H3,(H,31,33)(H,34,38).

What are the key properties of tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate?

tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate has a molecular weight of 604.02 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-2-[4-(1,2-oxazol-3-yloxy)anilino]-6-oxopyrimidin-5-yl]carbamoyl]pyrazole-1-carboxylate is sourced from PubChem (CID 118686121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).