methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate

C17H22N4O2S2 — CID 1280405

IUPACmethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate
SMILESCOC(=O)C(CSc1nc(C)cc(C)n1)CSc1nc(C)cc(C)n1
InChIInChI=1S/C17H22N4O2S2/c1-10-6-11(2)19-16(18-10)24-8-14(15(22)23-5)9-25-17-20-12(3)7-13(4)21-17/h6-7,14H,8-9H2,1-5H3
InChIKeyKNPRIWKAKHOBMF-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.17
Rot. Bonds7

About methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate

methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate (PubChem CID 1280405) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate
PubChem CID1280405
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Namemethyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate
SMILESCOC(=O)C(CSc1nc(C)cc(C)n1)CSc1nc(C)cc(C)n1
InChIInChI=1S/C17H22N4O2S2/c1-10-6-11(2)19-16(18-10)24-8-14(15(22)23-5)9-25-17-20-12(3)7-13(4)21-17/h6-7,14H,8-9H2,1-5H3
InChIKeyKNPRIWKAKHOBMF-UHFFFAOYSA-N
XLogP3.17
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate?
The IUPAC name of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate (CID 1280405) is methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate.
What is the SMILES notation for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate?
The canonical SMILES for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate is COC(=O)C(CSc1nc(C)cc(C)n1)CSc1nc(C)cc(C)n1.
What is the InChIKey of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate?
The InChIKey is KNPRIWKAKHOBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-10-6-11(2)19-16(18-10)24-8-14(15(22)23-5)9-25-17-20-12(3)7-13(4)21-17/h6-7,14H,8-9H2,1-5H3.
What are the key properties of methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate?
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate has a molecular weight of 378.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]propanoate is sourced from PubChem (CID 1280405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).