N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C26H29BClN3O5 — CID 167338560

About N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 167338560) has the molecular formula C26H29BClN3O5 and a molecular weight of 509.80 g/mol. Its IUPAC name is N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 167338560
• Molecular Formula: C26H29BClN3O5
• Molecular Weight: 509.80 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• SMILES: Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1cccc(NC(=O)c2cn(C)c(=O)n(C)c2=O)c1Cl
• InChI: InChI=1S/C26H29BClN3O5/c1-15-16(10-8-12-19(15)27-35-25(2,3)26(4,5)36-27)17-11-9-13-20(21(17)28)29-22(32)18-14-30(6)24(34)31(7)23(18)33/h8-14H,1-7H3,(H,29,32)
• InChIKey: QRDWIMJBMCDBNO-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.80
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
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 N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 167338560) is N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1cccc(NC(=O)c2cn(C)c(=O)n(C)c2=O)c1Cl.

What is the InChIKey of N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is QRDWIMJBMCDBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BClN3O5/c1-15-16(10-8-12-19(15)27-35-25(2,3)26(4,5)36-27)17-11-9-13-20(21(17)28)29-22(32)18-14-30(6)24(34)31(7)23(18)33/h8-14H,1-7H3,(H,29,32).

What are the key properties of N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 509.80 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 167338560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).