2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide

C20H16BrF2N3O3 — CID 21089065

IUPAC2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
SMILESNC(=O)Cc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H16BrF2N3O3/c21-18-19(29-10-14-4-5-15(22)8-16(14)23)25-11-26(20(18)28)9-13-3-1-2-12(6-13)7-17(24)27/h1-6,8,11H,7,9-10H2,(H2,24,27)
InChIKeyNXJOAIQFWZYGOO-UHFFFAOYSA-N
MW464.27 g/mol
LogP2.94
Rot. Bonds7

About 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide

2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide (PubChem CID 21089065) has the molecular formula C20H16BrF2N3O3 and a molecular weight of 464.27 g/mol. Its IUPAC name is 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
PubChem CID21089065
Molecular FormulaC20H16BrF2N3O3
Molecular Weight464.27 g/mol
Exact Mass463.03
IUPAC Name2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide
SMILESNC(=O)Cc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIInChI=1S/C20H16BrF2N3O3/c21-18-19(29-10-14-4-5-15(22)8-16(14)23)25-11-26(20(18)28)9-13-3-1-2-12(6-13)7-17(24)27/h1-6,8,11H,7,9-10H2,(H2,24,27)
InChIKeyNXJOAIQFWZYGOO-UHFFFAOYSA-N
XLogP2.94
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide (CID 21089065) is 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide is NC(=O)Cc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.
What is the InChIKey of 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is NXJOAIQFWZYGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O3/c21-18-19(29-10-14-4-5-15(22)8-16(14)23)25-11-26(20(18)28)9-13-3-1-2-12(6-13)7-17(24)27/h1-6,8,11H,7,9-10H2,(H2,24,27).
What are the key properties of 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide?
2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 464.27 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 21089065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).