ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C13H14ClN3O3 — CID 13221104

IUPACethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N)=NC1c1ccccc1Cl
InChIInChI=1S/C13H14ClN3O3/c1-2-20-12(19)9-10(16-13(15)17-11(9)18)7-5-3-4-6-8(7)14/h3-6,9-10H,2H2,1H3,(H3,15,16,17,18)
InChIKeyRAYZJTAFIAOBHT-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.00
Rot. Bonds3

About ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 13221104) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID13221104
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Nameethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N)=NC1c1ccccc1Cl
InChIInChI=1S/C13H14ClN3O3/c1-2-20-12(19)9-10(16-13(15)17-11(9)18)7-5-3-4-6-8(7)14/h3-6,9-10H,2H2,1H3,(H3,15,16,17,18)
InChIKeyRAYZJTAFIAOBHT-UHFFFAOYSA-N
XLogP1.00
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 13221104) is ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N)=NC1c1ccccc1Cl.
What is the InChIKey of ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RAYZJTAFIAOBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-2-20-12(19)9-10(16-13(15)17-11(9)18)7-5-3-4-6-8(7)14/h3-6,9-10H,2H2,1H3,(H3,15,16,17,18).
What are the key properties of ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 295.73 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 13221104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).