methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate

C24H26N2O2S — CID 66955966

IUPACmethyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc(Sc2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H26N2O2S/c1-5-9-20(23(27)28-4)21-17(3)25-24(29-19-10-7-6-8-11-19)26-22(21)18-14-12-16(2)13-15-18/h6-8,10-15,20H,5,9H2,1-4H3
InChIKeyXBEIBBYXTYZSET-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.97
Rot. Bonds7

About methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate

methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate (PubChem CID 66955966) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate
PubChem CID66955966
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Namemethyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc(Sc2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C24H26N2O2S/c1-5-9-20(23(27)28-4)21-17(3)25-24(29-19-10-7-6-8-11-19)26-22(21)18-14-12-16(2)13-15-18/h6-8,10-15,20H,5,9H2,1-4H3
InChIKeyXBEIBBYXTYZSET-UHFFFAOYSA-N
XLogP5.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate?
The IUPAC name of methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate (CID 66955966) is methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate.
What is the SMILES notation for methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate?
The canonical SMILES for methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate is CCCC(C(=O)OC)c1c(C)nc(Sc2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate?
The InChIKey is XBEIBBYXTYZSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-5-9-20(23(27)28-4)21-17(3)25-24(29-19-10-7-6-8-11-19)26-22(21)18-14-12-16(2)13-15-18/h6-8,10-15,20H,5,9H2,1-4H3.
What are the key properties of methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate?
methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate has a molecular weight of 406.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-6-(4-methylphenyl)-2-phenylsulfanylpyrimidin-5-yl]pentanoate is sourced from PubChem (CID 66955966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).