N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide

C23H20Cl2N4O4 — CID 140960847

IUPACN-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@H](NC(C)=O)C(O)N2Cc3ccc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C23H20Cl2N4O4/c1-12(30)27-20(13-4-3-5-16(8-13)33-2)22(32)29-11-15-7-6-14(9-17(15)21(29)31)19-18(24)10-26-23(25)28-19/h3-10,20,22,32H,11H2,1-2H3,(H,27,30)/t20-,22?/m0/s1
InChIKeyCEFBNPNJEIMTKP-AIBWNMTMSA-N
MW487.34 g/mol
LogP3.61
Rot. Bonds6

About N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide

N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 140960847) has the molecular formula C23H20Cl2N4O4 and a molecular weight of 487.34 g/mol. Its IUPAC name is N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
PubChem CID140960847
Molecular FormulaC23H20Cl2N4O4
Molecular Weight487.34 g/mol
Exact Mass486.09
IUPAC NameN-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cccc([C@H](NC(C)=O)C(O)N2Cc3ccc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C23H20Cl2N4O4/c1-12(30)27-20(13-4-3-5-16(8-13)33-2)22(32)29-11-15-7-6-14(9-17(15)21(29)31)19-18(24)10-26-23(25)28-19/h3-10,20,22,32H,11H2,1-2H3,(H,27,30)/t20-,22?/m0/s1
InChIKeyCEFBNPNJEIMTKP-AIBWNMTMSA-N
XLogP3.61
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)propyl]propanamide
CID 137478518
2-[3-(2,5-dichloropyrimidin-4-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129053237
2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129077285
2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 137478451
2-[5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129053246
2-[5-[5-chloro-2-(2-cyanoethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129078344
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129053322
4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
CID 175250353
2-[5-[5-chloro-2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 129077282
2-[5-[5-chloro-2-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 137478533
N-[[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluoro-2-methoxyphenyl)methyl]acetamide
CID 177248779
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxybutyl]acetamide
CID 129078238

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide (CID 140960847) is N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc([C@H](NC(C)=O)C(O)N2Cc3ccc(-c4nc(Cl)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?
The InChIKey is CEFBNPNJEIMTKP-AIBWNMTMSA-N. The full InChI is InChI=1S/C23H20Cl2N4O4/c1-12(30)27-20(13-4-3-5-16(8-13)33-2)22(32)29-11-15-7-6-14(9-17(15)21(29)31)19-18(24)10-26-23(25)28-19/h3-10,20,22,32H,11H2,1-2H3,(H,27,30)/t20-,22?/m0/s1.
What are the key properties of N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide?
N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 487.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 140960847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).