5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one

C10H5ClF3N3O — CID 136971242

IUPAC5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cc(F)c(F)cc2F)c1Cl
InChIInChI=1S/C10H5ClF3N3O/c11-8-9(15-3-16-10(8)18)17-7-2-5(13)4(12)1-6(7)14/h1-3H,(H2,15,16,17,18)
InChIKeyMDBFKAIBDGNWKZ-UHFFFAOYSA-N
MW275.62 g/mol
LogP2.58
Rot. Bonds2

About 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one

5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one (PubChem CID 136971242) has the molecular formula C10H5ClF3N3O and a molecular weight of 275.62 g/mol. Its IUPAC name is 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
PubChem CID136971242
Molecular FormulaC10H5ClF3N3O
Molecular Weight275.62 g/mol
Exact Mass275.01
IUPAC Name5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cc(F)c(F)cc2F)c1Cl
InChIInChI=1S/C10H5ClF3N3O/c11-8-9(15-3-16-10(8)18)17-7-2-5(13)4(12)1-6(7)14/h1-3H,(H2,15,16,17,18)
InChIKeyMDBFKAIBDGNWKZ-UHFFFAOYSA-N
XLogP2.58
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.62
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one (CID 136971242) is 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cc(F)c(F)cc2F)c1Cl.
What is the InChIKey of 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The InChIKey is MDBFKAIBDGNWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3O/c11-8-9(15-3-16-10(8)18)17-7-2-5(13)4(12)1-6(7)14/h1-3H,(H2,15,16,17,18).
What are the key properties of 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one has a molecular weight of 275.62 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).