3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide

C22H19BrF2N4O4 — CID 69377844

About 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide (PubChem CID 69377844) has the molecular formula C22H19BrF2N4O4 and a molecular weight of 521.32 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
• PubChem CID: 69377844
• Molecular Formula: C22H19BrF2N4O4
• Molecular Weight: 521.32 g/mol
• Exact Mass: 520.06
• IUPAC Name: 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
• SMILES: CNC(=O)CNC(=O)c1ccc(C)c(-c2nc(OCc3ccc(F)cc3F)c(Br)c(=O)[nH]2)c1
• InChI: InChI=1S/C22H19BrF2N4O4/c1-11-3-4-12(20(31)27-9-17(30)26-2)7-15(11)19-28-21(32)18(23)22(29-19)33-10-13-5-6-14(24)8-16(13)25/h3-8H,9-10H2,1-2H3,(H,26,30)(H,27,31)(H,28,29,32)
• InChIKey: ZLXMQDFRGRRIMI-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 113.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.32
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide?

The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide (CID 69377844) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide.

What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide?

The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide is CNC(=O)CNC(=O)c1ccc(C)c(-c2nc(OCc3ccc(F)cc3F)c(Br)c(=O)[nH]2)c1.

What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide?

The InChIKey is ZLXMQDFRGRRIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N4O4/c1-11-3-4-12(20(31)27-9-17(30)26-2)7-15(11)19-28-21(32)18(23)22(29-19)33-10-13-5-6-14(24)8-16(13)25/h3-8H,9-10H2,1-2H3,(H,26,30)(H,27,31)(H,28,29,32).

What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide?

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide has a molecular weight of 521.32 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1H-pyrimidin-2-yl]-4-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 69377844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).