2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid

C15H21BrN2O4S — CID 154242025

IUPAC2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid
SMILESCOc1cc(OC)nc(SC(CC=C(Br)C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)10(7-6-9(16)13(19)20)23-14-17-11(21-4)8-12(18-14)22-5/h6,8,10H,7H2,1-5H3,(H,19,20)
InChIKeyBDTVZJJPFHJYBB-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.75
Rot. Bonds7

About 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid

2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid (PubChem CID 154242025) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid.

Molecular Properties

Compound Name2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid
PubChem CID154242025
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Name2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid
SMILESCOc1cc(OC)nc(SC(CC=C(Br)C(=O)O)C(C)(C)C)n1
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,3)10(7-6-9(16)13(19)20)23-14-17-11(21-4)8-12(18-14)22-5/h6,8,10H,7H2,1-5H3,(H,19,20)
InChIKeyBDTVZJJPFHJYBB-UHFFFAOYSA-N
XLogP3.75
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid?
The IUPAC name of 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid (CID 154242025) is 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid.
What is the SMILES notation for 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid?
The canonical SMILES for 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid is COc1cc(OC)nc(SC(CC=C(Br)C(=O)O)C(C)(C)C)n1.
What is the InChIKey of 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid?
The InChIKey is BDTVZJJPFHJYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-15(2,3)10(7-6-9(16)13(19)20)23-14-17-11(21-4)8-12(18-14)22-5/h6,8,10H,7H2,1-5H3,(H,19,20).
What are the key properties of 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid?
2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid has a molecular weight of 405.31 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-6,6-dimethylhept-2-enoic acid is sourced from PubChem (CID 154242025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).