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

C24H23BrF2N4O5 — CID 69462103

IUPACN-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCOC(CNC(=O)c1ccc(C)c(-n2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1)C(N)=O
InChIInChI=1S/C24H23BrF2N4O5/c1-12-4-5-14(22(33)29-10-19(35-3)21(28)32)8-18(12)31-13(2)30-23(20(25)24(31)34)36-11-15-6-7-16(26)9-17(15)27/h4-9,19H,10-11H2,1-3H3,(H2,28,32)(H,29,33)
InChIKeyJGNUOLJGUKTCDS-UHFFFAOYSA-N
MW565.37 g/mol
LogP2.70
Rot. Bonds9

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

N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide (PubChem CID 69462103) has the molecular formula C24H23BrF2N4O5 and a molecular weight of 565.37 g/mol. Its IUPAC name is N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
PubChem CID69462103
Molecular FormulaC24H23BrF2N4O5
Molecular Weight565.37 g/mol
Exact Mass564.08
IUPAC NameN-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
SMILESCOC(CNC(=O)c1ccc(C)c(-n2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1)C(N)=O
InChIInChI=1S/C24H23BrF2N4O5/c1-12-4-5-14(22(33)29-10-19(35-3)21(28)32)8-18(12)31-13(2)30-23(20(25)24(31)34)36-11-15-6-7-16(26)9-17(15)27/h4-9,19H,10-11H2,1-3H3,(H2,28,32)(H,29,33)
InChIKeyJGNUOLJGUKTCDS-UHFFFAOYSA-N
XLogP2.70
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The IUPAC name of N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide (CID 69462103) is N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The canonical SMILES for N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide is COC(CNC(=O)c1ccc(C)c(-n2c(C)nc(OCc3ccc(F)cc3F)c(Br)c2=O)c1)C(N)=O.
What is the InChIKey of N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
The InChIKey is JGNUOLJGUKTCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2N4O5/c1-12-4-5-14(22(33)29-10-19(35-3)21(28)32)8-18(12)31-13(2)30-23(20(25)24(31)34)36-11-15-6-7-16(26)9-17(15)27/h4-9,19H,10-11H2,1-3H3,(H2,28,32)(H,29,33).
What are the key properties of N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide?
N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide has a molecular weight of 565.37 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methoxy-3-oxopropyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 69462103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).