5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one

C10H5F3IN3O — CID 136971247

IUPAC5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cc(F)c(F)c(F)c2)c1I
InChIInChI=1S/C10H5F3IN3O/c11-5-1-4(2-6(12)7(5)13)17-9-8(14)10(18)16-3-15-9/h1-3H,(H2,15,16,17,18)
InChIKeyFRWFZBFDVGPCPB-UHFFFAOYSA-N
MW367.07 g/mol
LogP2.54
Rot. Bonds2

About 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one

5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one (PubChem CID 136971247) has the molecular formula C10H5F3IN3O and a molecular weight of 367.07 g/mol. Its IUPAC name is 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one
PubChem CID136971247
Molecular FormulaC10H5F3IN3O
Molecular Weight367.07 g/mol
Exact Mass366.94
IUPAC Name5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cc(F)c(F)c(F)c2)c1I
InChIInChI=1S/C10H5F3IN3O/c11-5-1-4(2-6(12)7(5)13)17-9-8(14)10(18)16-3-15-9/h1-3H,(H2,15,16,17,18)
InChIKeyFRWFZBFDVGPCPB-UHFFFAOYSA-N
XLogP2.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.07
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluoro-3-methylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136971250
4-(3-fluoroanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970589
4-(4-chloro-2-fluoroanilino)-5-iodo-1H-pyrimidin-6-one
CID 136971036
4-[3-(chloromethyl)anilino]-5-iodo-1H-pyrimidin-6-one
CID 136971867
5-iodo-4-(thiophen-3-ylamino)-1H-pyrimidin-6-one
CID 136971396
N-[4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]phenyl]acetamide
CID 136970959
5-iodo-4-(quinolin-3-ylamino)-1H-pyrimidin-6-one
CID 136971241
4-[3-(dimethylamino)-4-methylanilino]-5-iodo-1H-pyrimidin-6-one
CID 136971479
4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956551
4-(3-chloro-4-methoxyanilino)-5-iodo-1H-pyrimidin-6-one
CID 136990076
4-[(1-ethylpyrazol-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956113
4-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one (CID 136971247) is 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cc(F)c(F)c(F)c2)c1I.
What is the InChIKey of 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The InChIKey is FRWFZBFDVGPCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3IN3O/c11-5-1-4(2-6(12)7(5)13)17-9-8(14)10(18)16-3-15-9/h1-3H,(H2,15,16,17,18).
What are the key properties of 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one has a molecular weight of 367.07 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3,4,5-trifluoroanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).