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

C22H21BrF2N4O3 — CID 21090237

IUPACN-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NCCN)c1
InChIInChI=1S/C22H21BrF2N4O3/c1-13-28-21(32-12-16-5-6-17(24)10-18(16)25)19(23)22(31)29(13)11-14-3-2-4-15(9-14)20(30)27-8-7-26/h2-6,9-10H,7-8,11-12,26H2,1H3,(H,27,30)
InChIKeyCSDSEENQTVEYMB-UHFFFAOYSA-N
MW507.34 g/mol
LogP2.91
Rot. Bonds8

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

N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide (PubChem CID 21090237) has the molecular formula C22H21BrF2N4O3 and a molecular weight of 507.34 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
PubChem CID21090237
Molecular FormulaC22H21BrF2N4O3
Molecular Weight507.34 g/mol
Exact Mass506.08
IUPAC NameN-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NCCN)c1
InChIInChI=1S/C22H21BrF2N4O3/c1-13-28-21(32-12-16-5-6-17(24)10-18(16)25)19(23)22(31)29(13)11-14-3-2-4-15(9-14)20(30)27-8-7-26/h2-6,9-10H,7-8,11-12,26H2,1H3,(H,27,30)
InChIKeyCSDSEENQTVEYMB-UHFFFAOYSA-N
XLogP2.91
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N-methylbenzamide
CID 21089260
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21089299
4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]-N,N-bis(2-hydroxyethyl)benzamide
CID 21089422
5-bromo-3-[[4-(bromomethyl)phenyl]methyl]-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089609
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-methylbenzamide
CID 21089272
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(morpholine-4-carbonyl)phenyl]methyl]pyrimidin-4-one
CID 21089673
N-[[4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]phenyl]methyl]morpholine-4-carboxamide
CID 21090282
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089201
3-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]methyl]benzamide
CID 11431185
[3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]phenyl]methylcarbamic acid
CID 21089249
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrimidin-4-one
CID 21089678

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide (CID 21090237) is N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide?
The InChIKey is CSDSEENQTVEYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N4O3/c1-13-28-21(32-12-16-5-6-17(24)10-18(16)25)19(23)22(31)29(13)11-14-3-2-4-15(9-14)20(30)27-8-7-26/h2-6,9-10H,7-8,11-12,26H2,1H3,(H,27,30).
What are the key properties of N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide?
N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide has a molecular weight of 507.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide is sourced from PubChem (CID 21090237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).