5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H6F3N5O — CID 169462315

IUPAC5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H6F3N5O/c9-8(10,11)6-5(2-1-3-15-16-12)7(17)14-4-13-6/h1-2,4H,3H2,(H,13,14,17)
InChIKeyOTCSXYQWQXKQKO-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.11
Rot. Bonds3

About 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 169462315) has the molecular formula C8H6F3N5O and a molecular weight of 245.16 g/mol. Its IUPAC name is 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID169462315
Molecular FormulaC8H6F3N5O
Molecular Weight245.16 g/mol
Exact Mass245.05
IUPAC Name5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILES[N-]=[N+]=NCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H6F3N5O/c9-8(10,11)6-5(2-1-3-15-16-12)7(17)14-4-13-6/h1-2,4H,3H2,(H,13,14,17)
InChIKeyOTCSXYQWQXKQKO-UHFFFAOYSA-N
XLogP2.11
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 176190069
5-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1H-pyrimidin-6-one
CID 137262447
5-[(E)-1-fluoroprop-1-enyl]-4-methyl-1H-pyrimidin-6-one
CID 142610499
5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169455771
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enal
CID 169459590
5-(3-aminoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169464105
N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]acetamide
CID 169466068
5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169474177
5-(3-bromoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169476050
5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169477901
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
CID 169482312
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile
CID 169483977

Frequently Asked Questions

What is the IUPAC name of 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 169462315) is 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is [N-]=[N+]=NCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OTCSXYQWQXKQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N5O/c9-8(10,11)6-5(2-1-3-15-16-12)7(17)14-4-13-6/h1-2,4H,3H2,(H,13,14,17).
What are the key properties of 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 245.16 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169462315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).