ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate

C17H20ClN5O4 — CID 91113252

IUPACethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(COCCN=[N+]=[N-])=NC(OC)=NC1c1ccccc1Cl
InChIInChI=1S/C17H20ClN5O4/c1-3-27-16(24)14-13(10-26-9-8-20-23-19)21-17(25-2)22-15(14)11-6-4-5-7-12(11)18/h4-7,14-15H,3,8-10H2,1-2H3
InChIKeyPWLHAJLUXHVQNN-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.34
Rot. Bonds8

About ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate

ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 91113252) has the molecular formula C17H20ClN5O4 and a molecular weight of 393.83 g/mol. Its IUPAC name is ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate
PubChem CID91113252
Molecular FormulaC17H20ClN5O4
Molecular Weight393.83 g/mol
Exact Mass393.12
IUPAC Nameethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(COCCN=[N+]=[N-])=NC(OC)=NC1c1ccccc1Cl
InChIInChI=1S/C17H20ClN5O4/c1-3-27-16(24)14-13(10-26-9-8-20-23-19)21-17(25-2)22-15(14)11-6-4-5-7-12(11)18/h4-7,14-15H,3,8-10H2,1-2H3
InChIKeyPWLHAJLUXHVQNN-UHFFFAOYSA-N
XLogP3.34
TPSA118.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate (CID 91113252) is ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate is CCOC(=O)C1C(COCCN=[N+]=[N-])=NC(OC)=NC1c1ccccc1Cl.
What is the InChIKey of ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is PWLHAJLUXHVQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O4/c1-3-27-16(24)14-13(10-26-9-8-20-23-19)21-17(25-2)22-15(14)11-6-4-5-7-12(11)18/h4-7,14-15H,3,8-10H2,1-2H3.
What are the key properties of ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate?
ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91113252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).