methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate

C22H21N3O3S — CID 46305104

IUPACmethyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Sc2cc(-c3ccccc3)nc(C)n2)c1
InChIInChI=1S/C22H21N3O3S/c1-14(21(26)25-18-11-7-10-17(12-18)22(27)28-3)29-20-13-19(23-15(2)24-20)16-8-5-4-6-9-16/h4-14H,1-3H3,(H,25,26)
InChIKeyJYHGSEQKNBDTPO-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.36
Rot. Bonds6

About methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate

methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate (PubChem CID 46305104) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
PubChem CID46305104
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Namemethyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Sc2cc(-c3ccccc3)nc(C)n2)c1
InChIInChI=1S/C22H21N3O3S/c1-14(21(26)25-18-11-7-10-17(12-18)22(27)28-3)29-20-13-19(23-15(2)24-20)16-8-5-4-6-9-16/h4-14H,1-3H3,(H,25,26)
InChIKeyJYHGSEQKNBDTPO-UHFFFAOYSA-N
XLogP4.36
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 16876874
methyl 3-[[(2R)-2-(6-methylpyrimidin-4-yl)sulfanylpropanoyl]amino]benzoate
CID 42345515
2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 46305082
methyl 3-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzoate
CID 92672238
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305075
ethyl 4-acetyl-5-methyl-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3-carboxylate
CID 46305318
methyl 3-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoylamino]benzoate
CID 110377344
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 46305285
N-(3-acetylphenyl)-3-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46305222
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152091
2-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46305278

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate?
The IUPAC name of methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate (CID 46305104) is methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate is COC(=O)c1cccc(NC(=O)C(C)Sc2cc(-c3ccccc3)nc(C)n2)c1.
What is the InChIKey of methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate?
The InChIKey is JYHGSEQKNBDTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(21(26)25-18-11-7-10-17(12-18)22(27)28-3)29-20-13-19(23-15(2)24-20)16-8-5-4-6-9-16/h4-14H,1-3H3,(H,25,26).
What are the key properties of methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate?
methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate has a molecular weight of 407.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 46305104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).