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

C21H18ClF2N3O4 — CID 11683817

IUPAC3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
InChIKeyXIPYKUQAZQIESI-UHFFFAOYSA-N
MW449.84 g/mol
LogP2.77
Rot. Bonds7

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

3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (PubChem CID 11683817) has the molecular formula C21H18ClF2N3O4 and a molecular weight of 449.84 g/mol. Its IUPAC name is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
PubChem CID11683817
Molecular FormulaC21H18ClF2N3O4
Molecular Weight449.84 g/mol
Exact Mass449.10
IUPAC Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
InChIKeyXIPYKUQAZQIESI-UHFFFAOYSA-N
XLogP2.77
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(2,4-difluorobenzyl)oxy]-5-ethyl-6-oxopyrimidin-1(6H)-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
CID 21088983
3-[5-bromo-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
CID 21088999
3-[5-chloro-4-[(2,4-difluorobenzyl)oxy)-6-oxopyrimidin-1(6H)-yl]-N-[1-(aminocarbonyl)methyl]-4-methylbenzamide
CID 21089008
3-[3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-(hydroxymethyl)-2-oxopyridin-1(2H)-yl]-N,4-dimethylbenzamide
CID 22050534
N-[(1R)-1-(aminocarbonyl)ethyl]-3-[5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl]-4-methylbenzamide
CID 56666448
3-[5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide
CID 56673356
3-[4-[(2,4-difluorophenyl)methoxy]-5-methyl-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
CID 56659526
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide
CID 56673357
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-4-methylbenzamide
CID 23725362
3-[5-Bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]-N,4-dimethylbenzamide
CID 9826343
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
CID 16718137
3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-4-fluoro-N-methylbenzamide
CID 21035311

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide (CID 11683817) is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide.
What is the SMILES notation for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The canonical SMILES for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
The InChIKey is XIPYKUQAZQIESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29).
What are the key properties of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide?
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide has a molecular weight of 449.84 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methylbenzamide is sourced from PubChem (CID 11683817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).