propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20Br2N2O5 — CID 110847414

IUPACpropan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(C)C)C(c2cc(Br)c(O)c(Br)c2O)NC(=O)N1
InChIInChI=1S/C17H20Br2N2O5/c1-4-5-10-11(16(24)26-7(2)3)13(21-17(25)20-10)8-6-9(18)15(23)12(19)14(8)22/h6-7,13,22-23H,4-5H2,1-3H3,(H2,20,21,25)
InChIKeyASFQKUFTJWJVKR-UHFFFAOYSA-N
MW492.16 g/mol
LogP3.98
Rot. Bonds5

About propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847414) has the molecular formula C17H20Br2N2O5 and a molecular weight of 492.16 g/mol. Its IUPAC name is propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847414
Molecular FormulaC17H20Br2N2O5
Molecular Weight492.16 g/mol
Exact Mass489.97
IUPAC Namepropan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(C)C)C(c2cc(Br)c(O)c(Br)c2O)NC(=O)N1
InChIInChI=1S/C17H20Br2N2O5/c1-4-5-10-11(16(24)26-7(2)3)13(21-17(25)20-10)8-6-9(18)15(23)12(19)14(8)22/h6-7,13,22-23H,4-5H2,1-3H3,(H2,20,21,25)
InChIKeyASFQKUFTJWJVKR-UHFFFAOYSA-N
XLogP3.98
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.16
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847414) is propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC(C)C)C(c2cc(Br)c(O)c(Br)c2O)NC(=O)N1.
What is the InChIKey of propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ASFQKUFTJWJVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O5/c1-4-5-10-11(16(24)26-7(2)3)13(21-17(25)20-10)8-6-9(18)15(23)12(19)14(8)22/h6-7,13,22-23H,4-5H2,1-3H3,(H2,20,21,25).
What are the key properties of propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 492.16 g/mol, XLogP of 3.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).