ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C15H17N3O4 — CID 90682096

IUPACethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccccc1
InChIInChI=1S/C15H17N3O4/c1-3-22-14(21)11-12(10-7-5-4-6-8-10)17-15(16-9(2)19)18-13(11)20/h4-8,11-12H,3H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyHLRHJZJMKXFFTI-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.53
Rot. Bonds3

About ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90682096) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90682096
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccccc1
InChIInChI=1S/C15H17N3O4/c1-3-22-14(21)11-12(10-7-5-4-6-8-10)17-15(16-9(2)19)18-13(11)20/h4-8,11-12H,3H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyHLRHJZJMKXFFTI-UHFFFAOYSA-N
XLogP0.53
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4-fluorophenyl)-6-hydroxy-2-phenyl-4,5-dihydro-5-pyrimidinecarboxylate
CID 3756737
Ethyl 6-hydroxy-4-(4-isopropylphenyl)-2-phenyl-4,5-dihydro-5-pyrimidinecarboxylate
CID 4400341
(4R,5R,6R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-phenyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135871454
Ethyl 6-hydroxy-2,4-diphenyl-4,5-dihydro-5-pyrimidinecarboxylate
CID 2765485
Ethyl 4-oxo-6-phenyl-2-(piperidin-1-yl)-1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 666896
Ethyl 2-(4-benzylpiperazin-1-yl)-4-oxo-6-phenyl-1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 4859563
methyl (4R,5R,6R)-2-(cyclopropylmethylamino)-1-ethyl-6-methyl-4-phenyl-5,6-dihydro-4H-pyrimidine-5-carboxylate
CID 135871444
(4R,5R,6R)-1-ethyl-2-(3-isopropoxypropylamino)-6-methyl-4-phenyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135871456
ethyl 2-amino-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 90682080
Ethyl 2-(4-ethylpiperazin-1-yl)-4-oxo-6-phenyl-1,4,5,6-tetrahydropyrimidine-5-carboxylate
CID 666217
ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 13221104
ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 90682082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 90682096) is ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(NC(C)=O)=NC1c1ccccc1.
What is the InChIKey of ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HLRHJZJMKXFFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-22-14(21)11-12(10-7-5-4-6-8-10)17-15(16-9(2)19)18-13(11)20/h4-8,11-12H,3H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90682096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).