N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide

C20H26N4O2S — CID 39131647

IUPACN-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2cccc(NC(=O)C(C)C)c2)c(C)n1
InChIInChI=1S/C20H26N4O2S/c1-12(2)19(26)24-16-8-6-7-15(11-16)23-18(25)10-9-17-13(3)21-20(27-5)22-14(17)4/h6-8,11-12H,9-10H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyLVLYEMLACHVBQN-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.98
Rot. Bonds7

About N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide

N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide (PubChem CID 39131647) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide
PubChem CID39131647
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2cccc(NC(=O)C(C)C)c2)c(C)n1
InChIInChI=1S/C20H26N4O2S/c1-12(2)19(26)24-16-8-6-7-15(11-16)23-18(25)10-9-17-13(3)21-20(27-5)22-14(17)4/h6-8,11-12H,9-10H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyLVLYEMLACHVBQN-UHFFFAOYSA-N
XLogP3.98
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531245
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532681
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56507566
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 46598990
3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 17407813
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(3-pyrazin-2-yloxyphenyl)propanamide
CID 39263709
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 46692783
N,N'-bis[3-(2-methylpropanoylamino)phenyl]decanediamide
CID 17189285
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide
CID 55842907
3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide
CID 55801680
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxyphenyl)propanamide
CID 7667879

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide (CID 39131647) is N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide is CSc1nc(C)c(CCC(=O)Nc2cccc(NC(=O)C(C)C)c2)c(C)n1.
What is the InChIKey of N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide?
The InChIKey is LVLYEMLACHVBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-12(2)19(26)24-16-8-6-7-15(11-16)23-18(25)10-9-17-13(3)21-20(27-5)22-14(17)4/h6-8,11-12H,9-10H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide?
N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide has a molecular weight of 386.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 39131647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).