methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate

C14H11BrF2N2O4 — CID 21090225

IUPACmethyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate
SMILESCOC(=O)n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C14H11BrF2N2O4/c1-7-18-12(11(15)13(20)19(7)14(21)22-2)23-6-8-3-4-9(16)5-10(8)17/h3-5H,6H2,1-2H3
InChIKeyRAICKOPDKPKSGJ-UHFFFAOYSA-N
MW389.15 g/mol
LogP2.79
Rot. Bonds3

About methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate

methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate (PubChem CID 21090225) has the molecular formula C14H11BrF2N2O4 and a molecular weight of 389.15 g/mol. Its IUPAC name is methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate
PubChem CID21090225
Molecular FormulaC14H11BrF2N2O4
Molecular Weight389.15 g/mol
Exact Mass387.99
IUPAC Namemethyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate
SMILESCOC(=O)n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C14H11BrF2N2O4/c1-7-18-12(11(15)13(20)19(7)14(21)22-2)23-6-8-3-4-9(16)5-10(8)17/h3-5H,6H2,1-2H3
InChIKeyRAICKOPDKPKSGJ-UHFFFAOYSA-N
XLogP2.79
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.15
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
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
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
5-Bromo-3-(cyclopropylmethyl)-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089620
2-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]acetic acid
CID 21089631
5-Bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-(2-morpholin-4-ylethyl)pyrimidin-4-one
CID 21089652

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate?
The IUPAC name of methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate (CID 21090225) is methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate is COC(=O)n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate?
The InChIKey is RAICKOPDKPKSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O4/c1-7-18-12(11(15)13(20)19(7)14(21)22-2)23-6-8-3-4-9(16)5-10(8)17/h3-5H,6H2,1-2H3.
What are the key properties of methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate?
methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate has a molecular weight of 389.15 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidine-1-carboxylate is sourced from PubChem (CID 21090225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).