5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide

C22H22BrF2N5O4 — CID 21089464

IUPAC5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)NCC(C)(C)O)cn1
InChIInChI=1S/C22H22BrF2N5O4/c1-12-29-20(34-10-13-4-5-14(24)6-16(13)25)18(23)21(32)30(12)9-15-7-27-17(8-26-15)19(31)28-11-22(2,3)33/h4-8,33H,9-11H2,1-3H3,(H,28,31)
InChIKeyUYRMIHUHJUIZLE-UHFFFAOYSA-N
MW538.35 g/mol
LogP2.51
Rot. Bonds8

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

5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide (PubChem CID 21089464) has the molecular formula C22H22BrF2N5O4 and a molecular weight of 538.35 g/mol. Its IUPAC name is 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide
PubChem CID21089464
Molecular FormulaC22H22BrF2N5O4
Molecular Weight538.35 g/mol
Exact Mass537.08
IUPAC Name5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)NCC(C)(C)O)cn1
InChIInChI=1S/C22H22BrF2N5O4/c1-12-29-20(34-10-13-4-5-14(24)6-16(13)25)18(23)21(32)30(12)9-15-7-27-17(8-26-15)19(31)28-11-22(2,3)33/h4-8,33H,9-11H2,1-3H3,(H,28,31)
InChIKeyUYRMIHUHJUIZLE-UHFFFAOYSA-N
XLogP2.51
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-hydroxy-2-methylpropyl)pyrazine-2-carboxamide?
The IUPAC name of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide (CID 21089464) is 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-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-hydroxy-2-methylpropyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)NCC(C)(C)O)cn1.
What is the InChIKey of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide?
The InChIKey is UYRMIHUHJUIZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N5O4/c1-12-29-20(34-10-13-4-5-14(24)6-16(13)25)18(23)21(32)30(12)9-15-7-27-17(8-26-15)19(31)28-11-22(2,3)33/h4-8,33H,9-11H2,1-3H3,(H,28,31).
What are the key properties of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide?
5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide has a molecular weight of 538.35 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 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-hydroxy-2-methylpropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 21089464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).