5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid

C19H28BN3O6 — CID 170809569

About 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid

5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid (PubChem CID 170809569) has the molecular formula C19H28BN3O6 and a molecular weight of 405.26 g/mol. Its IUPAC name is 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid
• PubChem CID: 170809569
• Molecular Formula: C19H28BN3O6
• Molecular Weight: 405.26 g/mol
• Exact Mass: 405.21
• IUPAC Name: 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCC(=Cc1cnc(C(=O)O)nc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C19H28BN3O6/c1-17(2,3)27-16(26)23-11-13(20-28-18(4,5)19(6,7)29-20)8-12-9-21-14(15(24)25)22-10-12/h8-10H,11H2,1-7H3,(H,23,26)(H,24,25)
• InChIKey: MVNYLFFBDOPJPQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.26
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid?

The IUPAC name of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid (CID 170809569) is 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid?

The canonical SMILES for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=Cc1cnc(C(=O)O)nc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid?

The InChIKey is MVNYLFFBDOPJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BN3O6/c1-17(2,3)27-16(26)23-11-13(20-28-18(4,5)19(6,7)29-20)8-12-9-21-14(15(24)25)22-10-12/h8-10H,11H2,1-7H3,(H,23,26)(H,24,25).

What are the key properties of 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid?

5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid has a molecular weight of 405.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 170809569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).