4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C17H12BrF3N2O3 — CID 3397277

IUPAC4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESC#CCOc1cc(Br)c(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C17H12BrF3N2O3/c1-3-6-26-14-9-12(18)10(7-13(14)25-2)4-5-11-8-15(17(19,20)21)23-16(24)22-11/h1,4-5,7-9H,6H2,2H3,(H,22,23,24)
InChIKeyWJTQMGJLANCMNF-UHFFFAOYSA-N
MW429.19 g/mol
LogP3.74
Rot. Bonds5

About 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 3397277) has the molecular formula C17H12BrF3N2O3 and a molecular weight of 429.19 g/mol. Its IUPAC name is 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID3397277
Molecular FormulaC17H12BrF3N2O3
Molecular Weight429.19 g/mol
Exact Mass428.00
IUPAC Name4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESC#CCOc1cc(Br)c(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC
InChIInChI=1S/C17H12BrF3N2O3/c1-3-6-26-14-9-12(18)10(7-13(14)25-2)4-5-11-8-15(17(19,20)21)23-16(24)22-11/h1,4-5,7-9H,6H2,2H3,(H,22,23,24)
InChIKeyWJTQMGJLANCMNF-UHFFFAOYSA-N
XLogP3.74
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

AC1Nssxs
CID 5339243
4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)vinyl]-6-(trifluoromethyl)-2(1H)-pyrimidinone
CID 135402504
4-{(E)-2-[2-bromo-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethenyl}-6-(trifluoromethyl)pyrimidin-2(1H)-one
CID 5814392
4-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2987573
Pyrimidin-2(1H)-one, 6-trifluoromethyl-4-[2-(3-ethoxy-4-methoxyphenyl)ethenyl]-
CID 5379217
4-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2(1H)-one
CID 5742182
4-[(Z)-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 5766968
4-[2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 630993
4-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2844488
4-[2-(4-ethoxy-3-methoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2987549
2-[2-methoxy-4-[2-[2-oxo-6-(trifluoromethyl)-1H-pyrimidin-4-yl]ethenyl]phenoxy]acetonitrile
CID 2989183
4-[2-(3-methoxy-4-propoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2990605

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 3397277) is 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is C#CCOc1cc(Br)c(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)cc1OC.
What is the InChIKey of 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is WJTQMGJLANCMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O3/c1-3-6-26-14-9-12(18)10(7-13(14)25-2)4-5-11-8-15(17(19,20)21)23-16(24)22-11/h1,4-5,7-9H,6H2,2H3,(H,22,23,24).
What are the key properties of 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 429.19 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 3397277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).