(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone

C16H18FN3O3S — CID 21070600

IUPAC(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2cc(F)ccc2OC(C)C)c(N)n1
InChIInChI=1S/C16H18FN3O3S/c1-4-24(22)16-19-8-12(15(18)20-16)14(21)11-7-10(17)5-6-13(11)23-9(2)3/h5-9H,4H2,1-3H3,(H2,18,19,20)
InChIKeyOQOAQKZTXARBJN-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.34
Rot. Bonds6

About (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone

(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone (PubChem CID 21070600) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone
PubChem CID21070600
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2cc(F)ccc2OC(C)C)c(N)n1
InChIInChI=1S/C16H18FN3O3S/c1-4-24(22)16-19-8-12(15(18)20-16)14(21)11-7-10(17)5-6-13(11)23-9(2)3/h5-9H,4H2,1-3H3,(H2,18,19,20)
InChIKeyOQOAQKZTXARBJN-UHFFFAOYSA-N
XLogP2.34
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.34
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)-(5-fluoro-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone (CID 21070600) is (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone is CCS(=O)c1ncc(C(=O)c2cc(F)ccc2OC(C)C)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone?
The InChIKey is OQOAQKZTXARBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-4-24(22)16-19-8-12(15(18)20-16)14(21)11-7-10(17)5-6-13(11)23-9(2)3/h5-9H,4H2,1-3H3,(H2,18,19,20).
What are the key properties of (4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone?
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone has a molecular weight of 351.40 g/mol, XLogP of 2.34, 6 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)-(5-fluoro-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 21070600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).