(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone

C12H13N3O2S2 — CID 21070599

IUPAC(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2sccc2C)c(N)n1
InChIInChI=1S/C12H13N3O2S2/c1-3-19(17)12-14-6-8(11(13)15-12)9(16)10-7(2)4-5-18-10/h4-6H,3H2,1-2H3,(H2,13,14,15)
InChIKeyZFXDMIRNILMSBL-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.79
Rot. Bonds4

About (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone (PubChem CID 21070599) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone
PubChem CID21070599
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2sccc2C)c(N)n1
InChIInChI=1S/C12H13N3O2S2/c1-3-19(17)12-14-6-8(11(13)15-12)9(16)10-7(2)4-5-18-10/h4-6H,3H2,1-2H3,(H2,13,14,15)
InChIKeyZFXDMIRNILMSBL-UHFFFAOYSA-N
XLogP1.79
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone?
The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone (CID 21070599) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone is CCS(=O)c1ncc(C(=O)c2sccc2C)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone?
The InChIKey is ZFXDMIRNILMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-3-19(17)12-14-6-8(11(13)15-12)9(16)10-7(2)4-5-18-10/h4-6H,3H2,1-2H3,(H2,13,14,15).
What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone?
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone has a molecular weight of 295.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 21070599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).