tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

C29H36N6O5 — CID 123189862

About tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 123189862) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 123189862
• Molecular Formula: C29H36N6O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(C(O)NCc4cocn4)cc3)nc2)C2CC2)CC1
• InChI: InChI=1S/C29H36N6O5/c1-29(2,3)40-28(38)34-12-10-24(11-13-34)35(23-8-9-23)27(37)21-14-30-25(31-15-21)19-4-6-20(7-5-19)26(36)32-16-22-17-39-18-33-22/h4-7,14-15,17-18,23-24,26,32,36H,8-13,16H2,1-3H3
• InChIKey: VRULNCXAWJRIPD-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate (CID 123189862) is tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cnc(-c3ccc(C(O)NCc4cocn4)cc3)nc2)C2CC2)CC1.

What is the InChIKey of tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is VRULNCXAWJRIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-29(2,3)40-28(38)34-12-10-24(11-13-34)35(23-8-9-23)27(37)21-14-30-25(31-15-21)19-4-6-20(7-5-19)26(36)32-16-22-17-39-18-33-22/h4-7,14-15,17-18,23-24,26,32,36H,8-13,16H2,1-3H3.

What are the key properties of tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 548.64 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[cyclopropyl-[2-[4-[hydroxy-(1,3-oxazol-4-ylmethylamino)methyl]phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 123189862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).