3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C26H25BrF2N4O4 — CID 21089197

IUPAC3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCC(=O)N1CCN(C(=O)c2ccc(Cn3c(C)nc(OCc4ccc(F)cc4F)c(Br)c3=O)cc2)CC1
InChIInChI=1S/C26H25BrF2N4O4/c1-16-30-24(37-15-20-7-8-21(28)13-22(20)29)23(27)26(36)33(16)14-18-3-5-19(6-4-18)25(35)32-11-9-31(10-12-32)17(2)34/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyWVNOXLHZZCSNLQ-UHFFFAOYSA-N
MW575.41 g/mol
LogP3.52
Rot. Bonds6

About 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089197) has the molecular formula C26H25BrF2N4O4 and a molecular weight of 575.41 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089197
Molecular FormulaC26H25BrF2N4O4
Molecular Weight575.41 g/mol
Exact Mass574.10
IUPAC Name3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCC(=O)N1CCN(C(=O)c2ccc(Cn3c(C)nc(OCc4ccc(F)cc4F)c(Br)c3=O)cc2)CC1
InChIInChI=1S/C26H25BrF2N4O4/c1-16-30-24(37-15-20-7-8-21(28)13-22(20)29)23(27)26(36)33(16)14-18-3-5-19(6-4-18)25(35)32-11-9-31(10-12-32)17(2)34/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyWVNOXLHZZCSNLQ-UHFFFAOYSA-N
XLogP3.52
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]benzamide
CID 11605367
2-[[4-(4-Fluorobenzoyl)phenyl]methoxy]-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18918929
2-[[4-[4-(4-Fluorophenyl)piperazine-1-carbonyl]phenyl]methoxy]-3,6-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 18919092
3-Methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methoxy]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18919206
4-{[4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}benzoic acid
CID 21089015
4-{[5-bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]methyl}-N-methylbenzamide
CID 21089016
2-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21089086
3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
CID 21089149
3-[[4-(Aminomethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089209
3-[[4-[[Bis(2-hydroxyethyl)amino]methyl]phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089216
3-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzamide
CID 21089252
3-[[5-Bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 21089253

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089197) is 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is CC(=O)N1CCN(C(=O)c2ccc(Cn3c(C)nc(OCc4ccc(F)cc4F)c(Br)c3=O)cc2)CC1.
What is the InChIKey of 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is WVNOXLHZZCSNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrF2N4O4/c1-16-30-24(37-15-20-7-8-21(28)13-22(20)29)23(27)26(36)33(16)14-18-3-5-19(6-4-18)25(35)32-11-9-31(10-12-32)17(2)34/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 575.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylpiperazine-1-carbonyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).