1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone

C22H22ClN3O3 — CID 162164185

IUPAC1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone
SMILESCOCC(=O)c1cc(CCc2cnc(Nc3ccc(Cl)cc3)nc2)cc(OC)c1
InChIInChI=1S/C22H22ClN3O3/c1-28-14-21(27)17-9-15(10-20(11-17)29-2)3-4-16-12-24-22(25-13-16)26-19-7-5-18(23)6-8-19/h5-13H,3-4,14H2,1-2H3,(H,24,25,26)
InChIKeyZMXDIWINFSWRKJ-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.50
Rot. Bonds9

About 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone

1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone (PubChem CID 162164185) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone
PubChem CID162164185
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone
SMILESCOCC(=O)c1cc(CCc2cnc(Nc3ccc(Cl)cc3)nc2)cc(OC)c1
InChIInChI=1S/C22H22ClN3O3/c1-28-14-21(27)17-9-15(10-20(11-17)29-2)3-4-16-12-24-22(25-13-16)26-19-7-5-18(23)6-8-19/h5-13H,3-4,14H2,1-2H3,(H,24,25,26)
InChIKeyZMXDIWINFSWRKJ-UHFFFAOYSA-N
XLogP4.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone with MolForge

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Related Compounds

2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone
CID 162168380
N,3-dimethoxy-5-[2-[2-(1H-pyrazol-4-ylamino)pyrimidin-5-yl]ethyl]benzamide
CID 86304983
N-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)propanamide
CID 26688109
2-(4-chloroanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109268889
2-[4-[[5-[2-(2-fluoro-3-methoxy-5-propanoylphenyl)ethyl]pyrimidin-2-yl]amino]phenyl]acetic acid
CID 159025219
3-[2-[2-(4-fluoroanilino)pyrimidin-5-yl]ethyl]-N-methoxybenzamide
CID 90435317
methanamine;methanol;3-methoxy-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzaldehyde
CID 144699807
2-(4-chloroanilino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257635
N-[2-(3-methoxyphenyl)ethyl]-2-(4-methylanilino)pyrimidine-5-carboxamide
CID 109260339
methanol;3-methoxy-5-[2-(2-methylpyrimidin-5-yl)ethyl]benzamide;molecular hydrogen
CID 144699732
3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 163851478
1-(4-chlorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43412672

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone?
The IUPAC name of 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone (CID 162164185) is 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone is COCC(=O)c1cc(CCc2cnc(Nc3ccc(Cl)cc3)nc2)cc(OC)c1.
What is the InChIKey of 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone?
The InChIKey is ZMXDIWINFSWRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-28-14-21(27)17-9-15(10-20(11-17)29-2)3-4-16-12-24-22(25-13-16)26-19-7-5-18(23)6-8-19/h5-13H,3-4,14H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone?
1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone has a molecular weight of 411.89 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(4-chloroanilino)pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone is sourced from PubChem (CID 162164185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).