5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine

C18H18BrF2N5O — CID 141127833

IUPAC5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine
SMILESCNc1nc(C)ncc1CN1C=C(Br)C(OCc2ccc(F)cc2F)=NC1
InChIInChI=1S/C18H18BrF2N5O/c1-11-23-6-13(17(22-2)25-11)7-26-8-15(19)18(24-10-26)27-9-12-3-4-14(20)5-16(12)21/h3-6,8H,7,9-10H2,1-2H3,(H,22,23,25)
InChIKeyROCXEFVBZCLBJB-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.73
Rot. Bonds5

About 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine

5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine (PubChem CID 141127833) has the molecular formula C18H18BrF2N5O and a molecular weight of 438.28 g/mol. Its IUPAC name is 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine
PubChem CID141127833
Molecular FormulaC18H18BrF2N5O
Molecular Weight438.28 g/mol
Exact Mass437.07
IUPAC Name5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine
SMILESCNc1nc(C)ncc1CN1C=C(Br)C(OCc2ccc(F)cc2F)=NC1
InChIInChI=1S/C18H18BrF2N5O/c1-11-23-6-13(17(22-2)25-11)7-26-8-15(19)18(24-10-26)27-9-12-3-4-14(20)5-16(12)21/h3-6,8H,7,9-10H2,1-2H3,(H,22,23,25)
InChIKeyROCXEFVBZCLBJB-UHFFFAOYSA-N
XLogP3.73
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine?
The IUPAC name of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine (CID 141127833) is 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine.
What is the SMILES notation for 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine?
The canonical SMILES for 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine is CNc1nc(C)ncc1CN1C=C(Br)C(OCc2ccc(F)cc2F)=NC1.
What is the InChIKey of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine?
The InChIKey is ROCXEFVBZCLBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N5O/c1-11-23-6-13(17(22-2)25-11)7-26-8-15(19)18(24-10-26)27-9-12-3-4-14(20)5-16(12)21/h3-6,8H,7,9-10H2,1-2H3,(H,22,23,25).
What are the key properties of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine?
5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine has a molecular weight of 438.28 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-1-yl]methyl]-N,2-dimethylpyrimidin-4-amine is sourced from PubChem (CID 141127833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).