[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate

C15H17N3O2S — CID 9148786

IUPAC[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Nc2cc(C)nc(SC)n2)c1
InChIInChI=1S/C15H17N3O2S/c1-4-14(19)20-12-7-5-6-11(9-12)17-13-8-10(2)16-15(18-13)21-3/h5-9H,4H2,1-3H3,(H,16,17,18)
InChIKeyRYEWSLXOHXXMMM-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.57
Rot. Bonds5

About [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate

[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate (PubChem CID 9148786) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate.

Molecular Properties

Compound Name[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
PubChem CID9148786
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Nc2cc(C)nc(SC)n2)c1
InChIInChI=1S/C15H17N3O2S/c1-4-14(19)20-12-7-5-6-11(9-12)17-13-8-10(2)16-15(18-13)21-3/h5-9H,4H2,1-3H3,(H,16,17,18)
InChIKeyRYEWSLXOHXXMMM-UHFFFAOYSA-N
XLogP3.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 2-chlorobenzoate
CID 9148886
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] 3,4-dimethoxybenzoate
CID 9148937
[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9149585
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
N-(3-ethoxyphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80905693
2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid
CID 82017684
4-N-(3-methylphenyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80755461
N-(4-chlorophenyl)-6-methyl-2-methylsulfanylpyrimidin-4-amine
CID 14935475
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
N-(3-butan-2-yloxyphenyl)-2-chloro-6-methylpyrimidin-4-amine
CID 63548911
4-N-(3-methoxyphenyl)-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927268

Frequently Asked Questions

What is the IUPAC name of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate?
The IUPAC name of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate (CID 9148786) is [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate.
What is the SMILES notation for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate?
The canonical SMILES for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate is CCC(=O)Oc1cccc(Nc2cc(C)nc(SC)n2)c1.
What is the InChIKey of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate?
The InChIKey is RYEWSLXOHXXMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-4-14(19)20-12-7-5-6-11(9-12)17-13-8-10(2)16-15(18-13)21-3/h5-9H,4H2,1-3H3,(H,16,17,18).
What are the key properties of [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate?
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate has a molecular weight of 303.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate is sourced from PubChem (CID 9148786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).