pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C19H25BrN2O5 — CID 652196

IUPACpentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H25BrN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25)
InChIKeyFBHJPCKCFIOHQF-UHFFFAOYSA-N
MW441.32 g/mol
LogP3.87
Rot. Bonds7

About pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 652196) has the molecular formula C19H25BrN2O5 and a molecular weight of 441.32 g/mol. Its IUPAC name is pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID652196
Molecular FormulaC19H25BrN2O5
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Namepentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H25BrN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25)
InChIKeyFBHJPCKCFIOHQF-UHFFFAOYSA-N
XLogP3.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 652196) is pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FBHJPCKCFIOHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25).
What are the key properties of pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 441.32 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 652196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).