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

C13H13Cl2N3O3 — CID 90682082

IUPACethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N)=NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O3/c1-2-21-12(20)9-10(17-13(16)18-11(9)19)7-4-3-6(14)5-8(7)15/h3-5,9-10H,2H2,1H3,(H3,16,17,18,19)
InChIKeyXSTLVFALSGCHGQ-UHFFFAOYSA-N
MW330.17 g/mol
LogP1.66
Rot. Bonds3

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

ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 90682082) has the molecular formula C13H13Cl2N3O3 and a molecular weight of 330.17 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID90682082
Molecular FormulaC13H13Cl2N3O3
Molecular Weight330.17 g/mol
Exact Mass329.03
IUPAC Nameethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N)=NC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2N3O3/c1-2-21-12(20)9-10(17-13(16)18-11(9)19)7-4-3-6(14)5-8(7)15/h3-5,9-10H,2H2,1H3,(H3,16,17,18,19)
InChIKeyXSTLVFALSGCHGQ-UHFFFAOYSA-N
XLogP1.66
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 51.66
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-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 90682082) is ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N)=NC1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XSTLVFALSGCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3/c1-2-21-12(20)9-10(17-13(16)18-11(9)19)7-4-3-6(14)5-8(7)15/h3-5,9-10H,2H2,1H3,(H3,16,17,18,19).
What are the key properties of ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-amino-4-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 330.17 g/mol, XLogP of 1.66, 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-(2,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 90682082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).