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

C22H20ClF2N3O5 — CID 56673356

IUPAC3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H](O)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C22H20ClF2N3O5/c1-12-2-3-13(20(31)26-8-16(30)9-29)6-18(12)28-11-27-21(19(23)22(28)32)33-10-14-4-5-15(24)7-17(14)25/h2-7,11,16,29-30H,8-10H2,1H3,(H,26,31)/t16-/m1/s1
InChIKeyJJNZUDIHOLRLHI-MRXNPFEDSA-N
MW479.87 g/mol
LogP2.13
Rot. Bonds8

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

3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide (PubChem CID 56673356) has the molecular formula C22H20ClF2N3O5 and a molecular weight of 479.87 g/mol. Its IUPAC name is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide
PubChem CID56673356
Molecular FormulaC22H20ClF2N3O5
Molecular Weight479.87 g/mol
Exact Mass479.11
IUPAC Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@@H](O)CO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C22H20ClF2N3O5/c1-12-2-3-13(20(31)26-8-16(30)9-29)6-18(12)28-11-27-21(19(23)22(28)32)33-10-14-4-5-15(24)7-17(14)25/h2-7,11,16,29-30H,8-10H2,1H3,(H,26,31)/t16-/m1/s1
InChIKeyJJNZUDIHOLRLHI-MRXNPFEDSA-N
XLogP2.13
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[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-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[4-(dimethylamino)-2-hydroxy-4-oxobutyl]-4-methylbenzamide
CID 16718137
3-[4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl]-4-methylbenzoic acid
CID 21088985
(+/-) 3-[5-bromo-4-[(2,4-difluorobenzyl)oxy]-2-methyl-6-oxopyrimidin-1(6H)-yl]-N-(2-hydroxyethyl)-4-methylbenzamide
CID 21088989
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide
CID 21088990

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide?
The IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide (CID 56673356) is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide.
What is the SMILES notation for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide?
The canonical SMILES for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@@H](O)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-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide?
The InChIKey is JJNZUDIHOLRLHI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20ClF2N3O5/c1-12-2-3-13(20(31)26-8-16(30)9-29)6-18(12)28-11-27-21(19(23)22(28)32)33-10-14-4-5-15(24)7-17(14)25/h2-7,11,16,29-30H,8-10H2,1H3,(H,26,31)/t16-/m1/s1.
What are the key properties of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide?
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide has a molecular weight of 479.87 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2R)-2,3-dihydroxypropyl]-4-methylbenzamide is sourced from PubChem (CID 56673356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).