methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate

C13H11N5O2 — CID 156842888

IUPACmethyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(CN=[N+]=[N-])c(-c2ccccc2)n1
InChIInChI=1S/C13H11N5O2/c1-20-13(19)12-15-7-10(8-16-18-14)11(17-12)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyUJIKZWWUIPNXKH-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.74
Rot. Bonds4

About methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate

methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate (PubChem CID 156842888) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate
PubChem CID156842888
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Namemethyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(CN=[N+]=[N-])c(-c2ccccc2)n1
InChIInChI=1S/C13H11N5O2/c1-20-13(19)12-15-7-10(8-16-18-14)11(17-12)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyUJIKZWWUIPNXKH-UHFFFAOYSA-N
XLogP2.74
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate?
The IUPAC name of methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate (CID 156842888) is methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate is COC(=O)c1ncc(CN=[N+]=[N-])c(-c2ccccc2)n1.
What is the InChIKey of methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate?
The InChIKey is UJIKZWWUIPNXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-20-13(19)12-15-7-10(8-16-18-14)11(17-12)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate?
methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(azidomethyl)-4-phenylpyrimidine-2-carboxylate is sourced from PubChem (CID 156842888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).