5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine

C18H16BrClF2N4O — CID 141127848

IUPAC5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine
SMILESCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1Cc1cnc(CCl)cn1
InChIInChI=1S/C18H16BrClF2N4O/c1-11-25-18(27-10-12-2-3-13(21)4-17(12)22)16(19)9-26(11)8-15-7-23-14(5-20)6-24-15/h2-4,6-7,9,11H,5,8,10H2,1H3
InChIKeyOULIEGIAOWIABY-UHFFFAOYSA-N
MW457.71 g/mol
LogP4.51
Rot. Bonds5

About 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine

5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine (PubChem CID 141127848) has the molecular formula C18H16BrClF2N4O and a molecular weight of 457.71 g/mol. Its IUPAC name is 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine.

Molecular Properties

Compound Name5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine
PubChem CID141127848
Molecular FormulaC18H16BrClF2N4O
Molecular Weight457.71 g/mol
Exact Mass456.02
IUPAC Name5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine
SMILESCC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1Cc1cnc(CCl)cn1
InChIInChI=1S/C18H16BrClF2N4O/c1-11-25-18(27-10-12-2-3-13(21)4-17(12)22)16(19)9-26(11)8-15-7-23-14(5-20)6-24-15/h2-4,6-7,9,11H,5,8,10H2,1H3
InChIKeyOULIEGIAOWIABY-UHFFFAOYSA-N
XLogP4.51
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.71
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine?
The IUPAC name of 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine (CID 141127848) is 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine.
What is the SMILES notation for 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine?
The canonical SMILES for 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine is CC1N=C(OCc2ccc(F)cc2F)C(Br)=CN1Cc1cnc(CCl)cn1.
What is the InChIKey of 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine?
The InChIKey is OULIEGIAOWIABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF2N4O/c1-11-25-18(27-10-12-2-3-13(21)4-17(12)22)16(19)9-26(11)8-15-7-23-14(5-20)6-24-15/h2-4,6-7,9,11H,5,8,10H2,1H3.
What are the key properties of 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine?
5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine has a molecular weight of 457.71 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[5-(chloromethyl)pyrazin-2-yl]methyl]-4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidine is sourced from PubChem (CID 141127848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).