5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide

C21H20BrF2N5O4 — CID 21089465

IUPAC5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)N(C)CCO)cn1
InChIInChI=1S/C21H20BrF2N5O4/c1-12-27-19(33-11-13-3-4-14(23)7-16(13)24)18(22)21(32)29(12)10-15-8-26-17(9-25-15)20(31)28(2)5-6-30/h3-4,7-9,30H,5-6,10-11H2,1-2H3
InChIKeyOLYQNSCAHDZCNA-UHFFFAOYSA-N
MW524.32 g/mol
LogP2.07
Rot. Bonds8

About 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide

5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide (PubChem CID 21089465) has the molecular formula C21H20BrF2N5O4 and a molecular weight of 524.32 g/mol. Its IUPAC name is 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide
PubChem CID21089465
Molecular FormulaC21H20BrF2N5O4
Molecular Weight524.32 g/mol
Exact Mass523.07
IUPAC Name5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)N(C)CCO)cn1
InChIInChI=1S/C21H20BrF2N5O4/c1-12-27-19(33-11-13-3-4-14(23)7-16(13)24)18(22)21(32)29(12)10-15-8-26-17(9-25-15)20(31)28(2)5-6-30/h3-4,7-9,30H,5-6,10-11H2,1-2H3
InChIKeyOLYQNSCAHDZCNA-UHFFFAOYSA-N
XLogP2.07
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide (CID 21089465) is 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)N(C)CCO)cn1.
What is the InChIKey of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide?
The InChIKey is OLYQNSCAHDZCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2N5O4/c1-12-27-19(33-11-13-3-4-14(23)7-16(13)24)18(22)21(32)29(12)10-15-8-26-17(9-25-15)20(31)28(2)5-6-30/h3-4,7-9,30H,5-6,10-11H2,1-2H3.
What are the key properties of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide?
5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide has a molecular weight of 524.32 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxyethyl)-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 21089465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).