(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide

C21H21N3OS — CID 42353248

IUPAC(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)Sc2cc(-c3ccccc3)ncn2)c1
InChIInChI=1S/C21H21N3OS/c1-14-9-10-15(2)18(11-14)24-21(25)16(3)26-20-12-19(22-13-23-20)17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyZXIRIMQOOQLWKL-INIZCTEOSA-N
MW363.49 g/mol
LogP4.88
Rot. Bonds5

About (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide

(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide (PubChem CID 42353248) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
PubChem CID42353248
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCc1ccc(C)c(NC(=O)[C@H](C)Sc2cc(-c3ccccc3)ncn2)c1
InChIInChI=1S/C21H21N3OS/c1-14-9-10-15(2)18(11-14)24-21(25)16(3)26-20-12-19(22-13-23-20)17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyZXIRIMQOOQLWKL-INIZCTEOSA-N
XLogP4.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304864
(2S)-N-(2,5-dimethylphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 26806694
N-(2,5-dimethylphenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3497069
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345603
(2R)-N-(2,5-dimethoxyphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42345655
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
N-benzyl-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304873
4-(4-methylphenyl)-2-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxamide
CID 46305013
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304865
N-[4-(dimethylsulfamoyl)phenyl]-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304878
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide (CID 42353248) is (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide is Cc1ccc(C)c(NC(=O)[C@H](C)Sc2cc(-c3ccccc3)ncn2)c1.
What is the InChIKey of (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is ZXIRIMQOOQLWKL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14-9-10-15(2)18(11-14)24-21(25)16(3)26-20-12-19(22-13-23-20)17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide?
(2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 363.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 42353248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).