2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide

C21H21N3O2S — CID 46300894

IUPAC2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
SMILESCCC(Sc1cc(C)ncn1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H21N3O2S/c1-3-19(27-20-13-15(2)22-14-23-20)21(25)24-16-9-11-18(12-10-16)26-17-7-5-4-6-8-17/h4-14,19H,3H2,1-2H3,(H,24,25)
InChIKeyITQQXJZCDDPIKO-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.09
Rot. Bonds7

About 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide

2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide (PubChem CID 46300894) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide.

Molecular Properties

Compound Name2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
PubChem CID46300894
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
SMILESCCC(Sc1cc(C)ncn1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H21N3O2S/c1-3-19(27-20-13-15(2)22-14-23-20)21(25)24-16-9-11-18(12-10-16)26-17-7-5-4-6-8-17/h4-14,19H,3H2,1-2H3,(H,24,25)
InChIKeyITQQXJZCDDPIKO-UHFFFAOYSA-N
XLogP5.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304700
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46302008
N-(3,5-dichlorophenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304688
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(2-propan-2-ylphenyl)butanamide
CID 46304677
N-[4-(2-methylpropylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304710
(2R)-2-(6-methylpyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 1408751
N-[4-(cyclohexylsulfamoyl)phenyl]-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304715
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)butanamide
CID 23858541
N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906022
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
(2R)-N-(4-hydroxyphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylpropanamide
CID 42345492

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide?
The IUPAC name of 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide (CID 46300894) is 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide.
What is the SMILES notation for 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide?
The canonical SMILES for 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide is CCC(Sc1cc(C)ncn1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide?
The InChIKey is ITQQXJZCDDPIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-19(27-20-13-15(2)22-14-23-20)21(25)24-16-9-11-18(12-10-16)26-17-7-5-4-6-8-17/h4-14,19H,3H2,1-2H3,(H,24,25).
What are the key properties of 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide?
2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide has a molecular weight of 379.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide is sourced from PubChem (CID 46300894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).