1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide

C17H15F3N6O5 — CID 10071928

IUPAC1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide
SMILESCOC(Cn1c(-c2ccc(NC(=O)C(F)(F)F)cc2)ncc(C(=O)N=[N+]=[N-])c1=O)OC
InChIInChI=1S/C17H15F3N6O5/c1-30-12(31-2)8-26-13(22-7-11(15(26)28)14(27)24-25-21)9-3-5-10(6-4-9)23-16(29)17(18,19)20/h3-7,12H,8H2,1-2H3,(H,23,29)
InChIKeySTTZLJWHHBNUBD-UHFFFAOYSA-N
MW440.34 g/mol
LogP2.48
Rot. Bonds7

About 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide

1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide (PubChem CID 10071928) has the molecular formula C17H15F3N6O5 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide
PubChem CID10071928
Molecular FormulaC17H15F3N6O5
Molecular Weight440.34 g/mol
Exact Mass440.11
IUPAC Name1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide
SMILESCOC(Cn1c(-c2ccc(NC(=O)C(F)(F)F)cc2)ncc(C(=O)N=[N+]=[N-])c1=O)OC
InChIInChI=1S/C17H15F3N6O5/c1-30-12(31-2)8-26-13(22-7-11(15(26)28)14(27)24-25-21)9-3-5-10(6-4-9)23-16(29)17(18,19)20/h3-7,12H,8H2,1-2H3,(H,23,29)
InChIKeySTTZLJWHHBNUBD-UHFFFAOYSA-N
XLogP2.48
TPSA148.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'het-C-het_not_in_ring', '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-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide?
The IUPAC name of 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide (CID 10071928) is 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide is COC(Cn1c(-c2ccc(NC(=O)C(F)(F)F)cc2)ncc(C(=O)N=[N+]=[N-])c1=O)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide?
The InChIKey is STTZLJWHHBNUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O5/c1-30-12(31-2)8-26-13(22-7-11(15(26)28)14(27)24-25-21)9-3-5-10(6-4-9)23-16(29)17(18,19)20/h3-7,12H,8H2,1-2H3,(H,23,29).
What are the key properties of 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide?
1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide has a molecular weight of 440.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]pyrimidine-5-carbonyl azide is sourced from PubChem (CID 10071928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).