4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

C18H21ClN2O5 — CID 5461531

IUPAC4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1Cl
InChIInChI=1S/C18H21ClN2O5/c1-3-26-17(24)15-11(2)21(10-6-9-14(22)23)18(25)20-16(15)12-7-4-5-8-13(12)19/h4-5,7-8,16H,3,6,9-10H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyBEMRHQHTHBAQEZ-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.11
Rot. Bonds7

About 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 5461531) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
PubChem CID5461531
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1Cl
InChIInChI=1S/C18H21ClN2O5/c1-3-26-17(24)15-11(2)21(10-6-9-14(22)23)18(25)20-16(15)12-7-4-5-8-13(12)19/h4-5,7-8,16H,3,6,9-10H2,1-2H3,(H,20,25)(H,22,23)
InChIKeyBEMRHQHTHBAQEZ-UHFFFAOYSA-N
XLogP3.11
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 5461531) is 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid is CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1Cl.
What is the InChIKey of 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The InChIKey is BEMRHQHTHBAQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-3-26-17(24)15-11(2)21(10-6-9-14(22)23)18(25)20-16(15)12-7-4-5-8-13(12)19/h4-5,7-8,16H,3,6,9-10H2,1-2H3,(H,20,25)(H,22,23).
What are the key properties of 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid has a molecular weight of 380.83 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 5461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).