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

C12H10F3N3O2 — CID 136741563

IUPAC4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(Nc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C12H10F3N3O2/c1-20-5-6-2-11(19)18-12(16-6)17-10-4-8(14)7(13)3-9(10)15/h2-4H,5H2,1H3,(H2,16,17,18,19)
InChIKeyFRKXXQVNMBNNNY-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.08
Rot. Bonds4

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

4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one (PubChem CID 136741563) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
PubChem CID136741563
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(Nc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C12H10F3N3O2/c1-20-5-6-2-11(19)18-12(16-6)17-10-4-8(14)7(13)3-9(10)15/h2-4H,5H2,1H3,(H2,16,17,18,19)
InChIKeyFRKXXQVNMBNNNY-UHFFFAOYSA-N
XLogP2.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-5-methylanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741575
2-(2,6-difluoroanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741544
2-(2-chloro-4-fluoroanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741545
2-(4-chloro-2,5-dimethoxyanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136778545
2-(2,3-dimethylanilino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136778710
2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741543
2-(2-hydroxyethylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135631209
4-(3-methylphenyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one
CID 136741236
2-(2,5-difluoroanilino)-4-propyl-1H-pyrimidin-6-one
CID 136779303
4-butyl-2-(2,5-difluoroanilino)-1H-pyrimidin-6-one
CID 136779304
4-(methoxymethyl)-2-[1-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136780116
2-methylpropyl 4-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]amino]benzoate
CID 136779179

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one (CID 136741563) is 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(Nc2cc(F)c(F)cc2F)n1.
What is the InChIKey of 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
The InChIKey is FRKXXQVNMBNNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-20-5-6-2-11(19)18-12(16-6)17-10-4-8(14)7(13)3-9(10)15/h2-4H,5H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one?
4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one has a molecular weight of 285.23 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(2,4,5-trifluoroanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136741563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).