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

C21H20Cl2N2O6 — CID 110844154

IUPACpropan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)C(c3cc(Cl)c(O)c(Cl)c3O)NC(=O)N2)cc1
InChIInChI=1S/C21H20Cl2N2O6/c1-9(2)31-20(28)14-16(10-4-6-11(30-3)7-5-10)24-21(29)25-17(14)12-8-13(22)19(27)15(23)18(12)26/h4-9,17,26-27H,1-3H3,(H2,24,25,29)
InChIKeyXPQATVUYIRFDEK-UHFFFAOYSA-N
MW467.31 g/mol
LogP4.13
Rot. Bonds5

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

propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844154) has the molecular formula C21H20Cl2N2O6 and a molecular weight of 467.31 g/mol. Its IUPAC name is propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844154
Molecular FormulaC21H20Cl2N2O6
Molecular Weight467.31 g/mol
Exact Mass466.07
IUPAC Namepropan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)C(c3cc(Cl)c(O)c(Cl)c3O)NC(=O)N2)cc1
InChIInChI=1S/C21H20Cl2N2O6/c1-9(2)31-20(28)14-16(10-4-6-11(30-3)7-5-10)24-21(29)25-17(14)12-8-13(22)19(27)15(23)18(12)26/h4-9,17,26-27H,1-3H3,(H2,24,25,29)
InChIKeyXPQATVUYIRFDEK-UHFFFAOYSA-N
XLogP4.13
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844154) is propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(C2=C(C(=O)OC(C)C)C(c3cc(Cl)c(O)c(Cl)c3O)NC(=O)N2)cc1.
What is the InChIKey of propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XPQATVUYIRFDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O6/c1-9(2)31-20(28)14-16(10-4-6-11(30-3)7-5-10)24-21(29)25-17(14)12-8-13(22)19(27)15(23)18(12)26/h4-9,17,26-27H,1-3H3,(H2,24,25,29).
What are the key properties of propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 467.31 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).