5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide

C21H20BrF2N5O5 — CID 21089463

IUPAC5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)NCC(O)CO)cn1
InChIInChI=1S/C21H20BrF2N5O5/c1-11-28-20(34-10-12-2-3-13(23)4-16(12)24)18(22)21(33)29(11)8-14-5-26-17(7-25-14)19(32)27-6-15(31)9-30/h2-5,7,15,30-31H,6,8-10H2,1H3,(H,27,32)
InChIKeyYUHNXYPYDYGENO-UHFFFAOYSA-N
MW540.32 g/mol
LogP1.09
Rot. Bonds9

About 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide

5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide (PubChem CID 21089463) has the molecular formula C21H20BrF2N5O5 and a molecular weight of 540.32 g/mol. Its IUPAC name is 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide
PubChem CID21089463
Molecular FormulaC21H20BrF2N5O5
Molecular Weight540.32 g/mol
Exact Mass539.06
IUPAC Name5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)NCC(O)CO)cn1
InChIInChI=1S/C21H20BrF2N5O5/c1-11-28-20(34-10-12-2-3-13(23)4-16(12)24)18(22)21(33)29(11)8-14-5-26-17(7-25-14)19(32)27-6-15(31)9-30/h2-5,7,15,30-31H,6,8-10H2,1H3,(H,27,32)
InChIKeyYUHNXYPYDYGENO-UHFFFAOYSA-N
XLogP1.09
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(2,3-dihydroxypropyl)pyrazine-2-carboxamide?
The IUPAC name of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide (CID 21089463) is 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)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-(2,3-dihydroxypropyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(C(=O)NCC(O)CO)cn1.
What is the InChIKey of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide?
The InChIKey is YUHNXYPYDYGENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF2N5O5/c1-11-28-20(34-10-12-2-3-13(23)4-16(12)24)18(22)21(33)29(11)8-14-5-26-17(7-25-14)19(32)27-6-15(31)9-30/h2-5,7,15,30-31H,6,8-10H2,1H3,(H,27,32).
What are the key properties of 5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide?
5-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-(2,3-dihydroxypropyl)pyrazine-2-carboxamide has a molecular weight of 540.32 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2,3-dihydroxypropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 21089463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).