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

C23H22ClF2N3O4 — CID 56673357

IUPAC3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H](C)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C23H22ClF2N3O4/c1-13(10-30)9-27-21(31)15-4-3-14(2)19(7-15)29-12-28-22(20(24)23(29)32)33-11-16-5-6-17(25)8-18(16)26/h3-8,12-13,30H,9-11H2,1-2H3,(H,27,31)/t13-/m0/s1
InChIKeySOMNCVPYKMGVHO-ZDUSSCGKSA-N
MW477.90 g/mol
LogP3.41
Rot. Bonds8

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

3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide (PubChem CID 56673357) has the molecular formula C23H22ClF2N3O4 and a molecular weight of 477.90 g/mol. Its IUPAC name is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide
PubChem CID56673357
Molecular FormulaC23H22ClF2N3O4
Molecular Weight477.90 g/mol
Exact Mass477.13
IUPAC Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H](C)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C23H22ClF2N3O4/c1-13(10-30)9-27-21(31)15-4-3-14(2)19(7-15)29-12-28-22(20(24)23(29)32)33-11-16-5-6-17(25)8-18(16)26/h3-8,12-13,30H,9-11H2,1-2H3,(H,27,31)/t13-/m0/s1
InChIKeySOMNCVPYKMGVHO-ZDUSSCGKSA-N
XLogP3.41
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-{5-Chloro-4-[(2,4-Difluorobenzyl)oxy]-6-Oxopyrimidin-1(6h)-Yl}-N-(2-Hydroxyethyl)-4-Methylbenzamide
CID 11683817
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
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-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
3-[4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl]-4-methylbenzoic acid
CID 21088985

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide (CID 56673357) is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@H](C)CO)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-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide?
The InChIKey is SOMNCVPYKMGVHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22ClF2N3O4/c1-13(10-30)9-27-21(31)15-4-3-14(2)19(7-15)29-12-28-22(20(24)23(29)32)33-11-16-5-6-17(25)8-18(16)26/h3-8,12-13,30H,9-11H2,1-2H3,(H,27,31)/t13-/m0/s1.
What are the key properties of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide?
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide has a molecular weight of 477.90 g/mol, XLogP of 3.41, 8 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-[(2S)-3-hydroxy-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 56673357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).