5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one

C15H11BrF2N2O2 — CID 21089690

IUPAC5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C15H11BrF2N2O2/c1-3-6-20-9(2)19-14(13(16)15(20)21)22-8-10-4-5-11(17)7-12(10)18/h1,4-5,7H,6,8H2,2H3
InChIKeyUFYPXSDOCWDNIK-UHFFFAOYSA-N
MW369.17 g/mol
LogP2.80
Rot. Bonds4

About 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one

5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one (PubChem CID 21089690) has the molecular formula C15H11BrF2N2O2 and a molecular weight of 369.17 g/mol. Its IUPAC name is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
PubChem CID21089690
Molecular FormulaC15H11BrF2N2O2
Molecular Weight369.17 g/mol
Exact Mass368.00
IUPAC Name5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one
SMILESC#CCn1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C15H11BrF2N2O2/c1-3-6-20-9(2)19-14(13(16)15(20)21)22-8-10-4-5-11(17)7-12(10)18/h1,4-5,7H,6,8H2,2H3
InChIKeyUFYPXSDOCWDNIK-UHFFFAOYSA-N
XLogP2.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
CID 11554379
5-bromo-6-(4'-trifluoromethylbenzyloxy)-3-methyl-4(3H)-pyrimidinone
CID 14276128
(E)-4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 21089098
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoic acid
CID 21089100
(E)-4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbut-2-enamide
CID 21089101
3-[[4-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089209
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-(1-methylpiperidin-4-yl)-3-prop-2-enylpyrimidin-4-one
CID 21089324
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089325
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
CID 21089326
3-Benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089335
3-Cyclohexyl-6-[(2,4-difluorophenyl)methoxy]-2,5-dimethylpyrimidin-4-one
CID 21089381

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one (CID 21089690) is 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one is C#CCn1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one?
The InChIKey is UFYPXSDOCWDNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O2/c1-3-6-20-9(2)19-14(13(16)15(20)21)22-8-10-4-5-11(17)7-12(10)18/h1,4-5,7H,6,8H2,2H3.
What are the key properties of 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one?
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one has a molecular weight of 369.17 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-ynylpyrimidin-4-one is sourced from PubChem (CID 21089690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).