3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide

C16H19N3OS — CID 851327

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H19N3OS/c1-11-4-6-14(7-5-11)19-15(20)8-9-21-16-17-12(2)10-13(3)18-16/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyHOMBPURWMPTTKJ-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.52
Rot. Bonds5

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide (PubChem CID 851327) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
PubChem CID851327
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H19N3OS/c1-11-4-6-14(7-5-11)19-15(20)8-9-21-16-17-12(2)10-13(3)18-16/h4-7,10H,8-9H2,1-3H3,(H,19,20)
InChIKeyHOMBPURWMPTTKJ-UHFFFAOYSA-N
XLogP3.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-diphenylpyrimidin-2-yl)propionamide
CID 11278089
N-(2,6-diphenylpyrimidin-4-yl)propionamide
CID 11438116
6-Benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
CID 44816741
6-Benzyl-2-(o-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861690
6-Benzyl-2-(m-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861691
6-Benzyl-2-phenethylsulfanyl-pyrimidin-4-amine
CID 46889064
3-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2889774
2-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 5076223
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide
CID 134433738
6-Benzyl-2-(benzylsulfanyl)pyrimidin-4-amine
CID 46889062
6-Benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine
CID 46889090
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)propanamide
CID 851324

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide (CID 851327) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
The InChIKey is HOMBPURWMPTTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-4-6-14(7-5-11)19-15(20)8-9-21-16-17-12(2)10-13(3)18-16/h4-7,10H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide has a molecular weight of 301.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 851327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).