N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide

C20H17Cl2N3OS — CID 46305213

IUPACN-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(SCCC(=O)Nc2ccc(Cl)cc2Cl)cc(-c2ccccc2)n1
InChIInChI=1S/C20H17Cl2N3OS/c1-13-23-18(14-5-3-2-4-6-14)12-20(24-13)27-10-9-19(26)25-17-8-7-15(21)11-16(17)22/h2-8,11-12H,9-10H2,1H3,(H,25,26)
InChIKeyHIUIBSCARXWRMH-UHFFFAOYSA-N
MW418.35 g/mol
LogP5.88
Rot. Bonds6

About N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide

N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide (PubChem CID 46305213) has the molecular formula C20H17Cl2N3OS and a molecular weight of 418.35 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
PubChem CID46305213
Molecular FormulaC20H17Cl2N3OS
Molecular Weight418.35 g/mol
Exact Mass417.05
IUPAC NameN-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
SMILESCc1nc(SCCC(=O)Nc2ccc(Cl)cc2Cl)cc(-c2ccccc2)n1
InChIInChI=1S/C20H17Cl2N3OS/c1-13-23-18(14-5-3-2-4-6-14)12-20(24-13)27-10-9-19(26)25-17-8-7-15(21)11-16(17)22/h2-8,11-12H,9-10H2,1H3,(H,25,26)
InChIKeyHIUIBSCARXWRMH-UHFFFAOYSA-N
XLogP5.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305207
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305226
N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305222
N-(2,4-dichlorophenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23804232
ethyl 4,5-dimethyl-2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305306
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23917236
3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 39774014
N-(5-chloro-2-methoxyphenyl)-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304966
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 23832975
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 23746017
ethyl 2-[3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-1,3-benzothiazole-6-carboxylate
CID 46305242
N-(2,5-dichlorophenyl)-3-quinolin-2-ylsulfanylpropanamide
CID 39765768

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide (CID 46305213) is N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide is Cc1nc(SCCC(=O)Nc2ccc(Cl)cc2Cl)cc(-c2ccccc2)n1.
What is the InChIKey of N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is HIUIBSCARXWRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3OS/c1-13-23-18(14-5-3-2-4-6-14)12-20(24-13)27-10-9-19(26)25-17-8-7-15(21)11-16(17)22/h2-8,11-12H,9-10H2,1H3,(H,25,26).
What are the key properties of N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide?
N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 418.35 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 46305213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).