1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

C19H21N5O3 — CID 18925210

IUPAC1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(C/C=C/CN=[N+]=[N-])c(=O)[nH]c1=O
InChIInChI=1S/C19H21N5O3/c1-4-15-16(17(25)14-10-12(2)9-13(3)11-14)24(19(27)22-18(15)26)8-6-5-7-21-23-20/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,26,27)/b6-5+
InChIKeyQKLMEQGNRBXBMB-AATRIKPKSA-N
MW367.41 g/mol
LogP2.81
Rot. Bonds7

About 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (PubChem CID 18925210) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
PubChem CID18925210
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(C/C=C/CN=[N+]=[N-])c(=O)[nH]c1=O
InChIInChI=1S/C19H21N5O3/c1-4-15-16(17(25)14-10-12(2)9-13(3)11-14)24(19(27)22-18(15)26)8-6-5-7-21-23-20/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,26,27)/b6-5+
InChIKeyQKLMEQGNRBXBMB-AATRIKPKSA-N
XLogP2.81
TPSA120.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (CID 18925210) is 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)n(C/C=C/CN=[N+]=[N-])c(=O)[nH]c1=O.
What is the InChIKey of 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The InChIKey is QKLMEQGNRBXBMB-AATRIKPKSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-15-16(17(25)14-10-12(2)9-13(3)11-14)24(19(27)22-18(15)26)8-6-5-7-21-23-20/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,26,27)/b6-5+.
What are the key properties of 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione has a molecular weight of 367.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-azidobut-2-enyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 18925210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).