ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H22N2O4 — CID 102579600

IUPACethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1C#CC(O)(CC)c1ccccc1
InChIInChI=1S/C19H22N2O4/c1-4-19(24,14-9-7-6-8-10-14)12-11-15-16(17(22)25-5-2)13(3)20-18(23)21-15/h6-10,15,24H,4-5H2,1-3H3,(H2,20,21,23)
InChIKeyKTIDMUIJSFWXEC-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.81
Rot. Bonds4

About ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 102579600) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID102579600
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1C#CC(O)(CC)c1ccccc1
InChIInChI=1S/C19H22N2O4/c1-4-19(24,14-9-7-6-8-10-14)12-11-15-16(17(22)25-5-2)13(3)20-18(23)21-15/h6-10,15,24H,4-5H2,1-3H3,(H2,20,21,23)
InChIKeyKTIDMUIJSFWXEC-UHFFFAOYSA-N
XLogP1.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-2-oxo-4-(2-trimethylsilylethynyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102579599
ethyl (4R)-6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6976335
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
diethyl 2,6-dimethyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101024758
ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810959
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 4-[2-(3-hydroxyprop-1-ynyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52951641
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethyl 4-(5-iodofuran-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2895794
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 102579600) is ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1C#CC(O)(CC)c1ccccc1.
What is the InChIKey of ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KTIDMUIJSFWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-19(24,14-9-7-6-8-10-14)12-11-15-16(17(22)25-5-2)13(3)20-18(23)21-15/h6-10,15,24H,4-5H2,1-3H3,(H2,20,21,23).
What are the key properties of ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-3-phenylpent-1-ynyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 102579600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).