pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H26N2O4 — CID 2836919

IUPACpentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC
InChIInChI=1S/C19H26N2O4/c1-4-6-9-12-25-18(22)16-13(3)20-19(23)21-17(16)14-10-7-8-11-15(14)24-5-2/h7-8,10-11,17H,4-6,9,12H2,1-3H3,(H2,20,21,23)
InChIKeyGJIVTTQZZPFIOA-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.45
Rot. Bonds8

About pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2836919) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2836919
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namepentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC
InChIInChI=1S/C19H26N2O4/c1-4-6-9-12-25-18(22)16-13(3)20-19(23)21-17(16)14-10-7-8-11-15(14)24-5-2/h7-8,10-11,17H,4-6,9,12H2,1-3H3,(H2,20,21,23)
InChIKeyGJIVTTQZZPFIOA-UHFFFAOYSA-N
XLogP3.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2836919) is pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC.
What is the InChIKey of pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GJIVTTQZZPFIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-6-9-12-25-18(22)16-13(3)20-19(23)21-17(16)14-10-7-8-11-15(14)24-5-2/h7-8,10-11,17H,4-6,9,12H2,1-3H3,(H2,20,21,23).
What are the key properties of pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2836919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).