methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate

C9H13N3O2S — CID 3024452

IUPACmethyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(N(C)C)ncn1
InChIInChI=1S/C9H13N3O2S/c1-12(2)7-4-8(11-6-10-7)15-5-9(13)14-3/h4,6H,5H2,1-3H3
InChIKeyPWVNTHYOOOZHCN-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.81
Rot. Bonds4

About methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate

methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate (PubChem CID 3024452) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate
PubChem CID3024452
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Namemethyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(N(C)C)ncn1
InChIInChI=1S/C9H13N3O2S/c1-12(2)7-4-8(11-6-10-7)15-5-9(13)14-3/h4,6H,5H2,1-3H3
InChIKeyPWVNTHYOOOZHCN-UHFFFAOYSA-N
XLogP0.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate (CID 3024452) is methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate is COC(=O)CSc1cc(N(C)C)ncn1.
What is the InChIKey of methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is PWVNTHYOOOZHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-12(2)7-4-8(11-6-10-7)15-5-9(13)14-3/h4,6H,5H2,1-3H3.
What are the key properties of methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 227.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(dimethylamino)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 3024452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).