cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H23BrN2O5 — CID 3103235

About cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3103235) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 3103235
• Molecular Formula: C20H23BrN2O5
• Molecular Weight: 451.32 g/mol
• Exact Mass: 450.08
• IUPAC Name: cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCCC2)C(c2cc3c(cc2Br)OCO3)NC(=O)N1
• InChI: InChI=1S/C20H23BrN2O5/c1-11-17(19(24)28-12-6-4-2-3-5-7-12)18(23-20(25)22-11)13-8-15-16(9-14(13)21)27-10-26-15/h8-9,12,18H,2-7,10H2,1H3,(H2,22,23,25)
• InChIKey: NANGDBFGRACSQX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.32
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3103235) is cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCCCCC2)C(c2cc3c(cc2Br)OCO3)NC(=O)N1.

What is the InChIKey of cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is NANGDBFGRACSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-11-17(19(24)28-12-6-4-2-3-5-7-12)18(23-20(25)22-11)13-8-15-16(9-14(13)21)27-10-26-15/h8-9,12,18H,2-7,10H2,1H3,(H2,22,23,25).

What are the key properties of cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cycloheptyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3103235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).