2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one

C12H9F3N2O2 — CID 136692234

IUPAC2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(-c2cc(F)c(F)c(F)c2)cc(=O)[nH]1
InChIInChI=1S/C12H9F3N2O2/c1-19-5-10-16-9(4-11(18)17-10)6-2-7(13)12(15)8(14)3-6/h2-4H,5H2,1H3,(H,16,17,18)
InChIKeyJIAZNHOSOIUMBO-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.00
Rot. Bonds3

About 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one

2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one (PubChem CID 136692234) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one
PubChem CID136692234
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(-c2cc(F)c(F)c(F)c2)cc(=O)[nH]1
InChIInChI=1S/C12H9F3N2O2/c1-19-5-10-16-9(4-11(18)17-10)6-2-7(13)12(15)8(14)3-6/h2-4H,5H2,1H3,(H,16,17,18)
InChIKeyJIAZNHOSOIUMBO-UHFFFAOYSA-N
XLogP2.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one (CID 136692234) is 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one is COCc1nc(-c2cc(F)c(F)c(F)c2)cc(=O)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one?
The InChIKey is JIAZNHOSOIUMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-5-10-16-9(4-11(18)17-10)6-2-7(13)12(15)8(14)3-6/h2-4H,5H2,1H3,(H,16,17,18).
What are the key properties of 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one?
2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one has a molecular weight of 270.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136692234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).