3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide

C22H20BrF2N3O4 — CID 21088989

IUPAC3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCO)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C22H20BrF2N3O4/c1-12-3-4-14(20(30)26-7-8-29)9-18(12)28-13(2)27-21(19(23)22(28)31)32-11-15-5-6-16(24)10-17(15)25/h3-6,9-10,29H,7-8,11H2,1-2H3,(H,26,30)
InChIKeyDIRLTGFBANOSGL-UHFFFAOYSA-N
MW508.32 g/mol
LogP3.19
Rot. Bonds7

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

3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (PubChem CID 21088989) has the molecular formula C22H20BrF2N3O4 and a molecular weight of 508.32 g/mol. Its IUPAC name is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
PubChem CID21088989
Molecular FormulaC22H20BrF2N3O4
Molecular Weight508.32 g/mol
Exact Mass507.06
IUPAC Name3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCO)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C22H20BrF2N3O4/c1-12-3-4-14(20(30)26-7-8-29)9-18(12)28-13(2)27-21(19(23)22(28)31)32-11-15-5-6-16(24)10-17(15)25/h3-6,9-10,29H,7-8,11H2,1-2H3,(H,26,30)
InChIKeyDIRLTGFBANOSGL-UHFFFAOYSA-N
XLogP3.19
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The IUPAC name of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (CID 21088989) is 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.
What is the SMILES notation for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The canonical SMILES for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCO)cc1-n1c(C)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The InChIKey is DIRLTGFBANOSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N3O4/c1-12-3-4-14(20(30)26-7-8-29)9-18(12)28-13(2)27-21(19(23)22(28)31)32-11-15-5-6-16(24)10-17(15)25/h3-6,9-10,29H,7-8,11H2,1-2H3,(H,26,30).
What are the key properties of 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide has a molecular weight of 508.32 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is sourced from PubChem (CID 21088989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).