3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide

C24H22N4O3S — CID 56507566

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C)n1
InChIInChI=1S/C24H22N4O3S/c1-14-18(15(2)26-24(25-14)32-3)11-12-21(29)27-16-7-6-8-17(13-16)28-22(30)19-9-4-5-10-20(19)23(28)31/h4-10,13H,11-12H2,1-3H3,(H,27,29)
InChIKeyNJRMYGQVLQLAMW-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.19
Rot. Bonds6

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide (PubChem CID 56507566) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
PubChem CID56507566
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C)n1
InChIInChI=1S/C24H22N4O3S/c1-14-18(15(2)26-24(25-14)32-3)11-12-21(29)27-16-7-6-8-17(13-16)28-22(30)19-9-4-5-10-20(19)23(28)31/h4-10,13H,11-12H2,1-3H3,(H,27,29)
InChIKeyNJRMYGQVLQLAMW-UHFFFAOYSA-N
XLogP4.19
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56507565
N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 39131647
ethyl 1-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-5-methylpyrazole-4-carboxylate
CID 38606807
3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 17407813
3-(2,3-dichlorophenyl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56507680
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 56508207
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 46598990
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 56508331
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(3-pyrazin-2-yloxyphenyl)propanamide
CID 39263709
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]butanamide
CID 56506786
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 46692783
3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56506794

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide (CID 56507566) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide is CSc1nc(C)c(CCC(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?
The InChIKey is NJRMYGQVLQLAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-14-18(15(2)26-24(25-14)32-3)11-12-21(29)27-16-7-6-8-17(13-16)28-22(30)19-9-4-5-10-20(19)23(28)31/h4-10,13H,11-12H2,1-3H3,(H,27,29).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide has a molecular weight of 446.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide is sourced from PubChem (CID 56507566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).