methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate

C17H15BrF2N2O4 — CID 90941559

IUPACmethyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate
SMILESCOC(=O)C=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H15BrF2N2O4/c1-10-21-16(26-9-11-5-6-12(19)8-13(11)20)15(18)17(24)22(10)7-3-4-14(23)25-2/h3-6,8H,7,9H2,1-2H3
InChIKeyPNLVRSAYJCSWKD-UHFFFAOYSA-N
MW429.22 g/mol
LogP2.90
Rot. Bonds6

About methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate

methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate (PubChem CID 90941559) has the molecular formula C17H15BrF2N2O4 and a molecular weight of 429.22 g/mol. Its IUPAC name is methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate
PubChem CID90941559
Molecular FormulaC17H15BrF2N2O4
Molecular Weight429.22 g/mol
Exact Mass428.02
IUPAC Namemethyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate
SMILESCOC(=O)C=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H15BrF2N2O4/c1-10-21-16(26-9-11-5-6-12(19)8-13(11)20)15(18)17(24)22(10)7-3-4-14(23)25-2/h3-6,8H,7,9H2,1-2H3
InChIKeyPNLVRSAYJCSWKD-UHFFFAOYSA-N
XLogP2.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate?
The IUPAC name of methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate (CID 90941559) is methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate is COC(=O)C=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate?
The InChIKey is PNLVRSAYJCSWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2O4/c1-10-21-16(26-9-11-5-6-12(19)8-13(11)20)15(18)17(24)22(10)7-3-4-14(23)25-2/h3-6,8H,7,9H2,1-2H3.
What are the key properties of methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate?
methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate has a molecular weight of 429.22 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]but-2-enoate is sourced from PubChem (CID 90941559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).