(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone

C28H28F2N6O3S2 — CID 159907132

IUPAC(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2cc(F)ccc2C)c(N)n1.CCSc1ncc(C(=O)c2cc(F)ccc2C)c(N)n1
InChIInChI=1S/C14H14FN3O2S.C14H14FN3OS/c1-3-21(20)14-17-7-11(13(16)18-14)12(19)10-6-9(15)5-4-8(10)2;1-3-20-14-17-7-11(13(16)18-14)12(19)10-6-9(15)5-4-8(10)2/h4-7H,3H2,1-2H3,(H2,16,17,18);4-7H,3H2,1-2H3,(H2,16,17,18)
InChIKeyNWSJDESMVNAPCO-UHFFFAOYSA-N
MW598.70 g/mol
LogP4.71
Rot. Bonds8

About (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone

(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone (PubChem CID 159907132) has the molecular formula C28H28F2N6O3S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone
PubChem CID159907132
Molecular FormulaC28H28F2N6O3S2
Molecular Weight598.70 g/mol
Exact Mass598.16
IUPAC Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone
SMILESCCS(=O)c1ncc(C(=O)c2cc(F)ccc2C)c(N)n1.CCSc1ncc(C(=O)c2cc(F)ccc2C)c(N)n1
InChIInChI=1S/C14H14FN3O2S.C14H14FN3OS/c1-3-21(20)14-17-7-11(13(16)18-14)12(19)10-6-9(15)5-4-8(10)2;1-3-20-14-17-7-11(13(16)18-14)12(19)10-6-9(15)5-4-8(10)2/h4-7H,3H2,1-2H3,(H2,16,17,18);4-7H,3H2,1-2H3,(H2,16,17,18)
InChIKeyNWSJDESMVNAPCO-UHFFFAOYSA-N
XLogP4.71
TPSA154.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone
CID 11722738
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2,3,4-trifluoro-6-methoxyphenyl)methanone
CID 158696377
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone
CID 21070600
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone
CID 11974833
(4-amino-2-methylsulfanylpyrimidin-5-yl)-(2-ethyl-5-fluorophenyl)methanone
CID 21070610
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 21070597
4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene
CID 158549475
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone
CID 21070580
4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-propan-2-yloxyphenyl)methanone;2-bromo-4-fluoro-1-propan-2-yloxybenzene;methane
CID 159640962
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(3-methoxy-2-pyridinyl)methanone
CID 21070598
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(2-fluoro-4,6-dimethoxyphenyl)methanone
CID 58777594
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone;[4-amino-2-(thian-4-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone;methane;thian-4-amine
CID 162217293

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone (CID 159907132) is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone is CCS(=O)c1ncc(C(=O)c2cc(F)ccc2C)c(N)n1.CCSc1ncc(C(=O)c2cc(F)ccc2C)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is NWSJDESMVNAPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S.C14H14FN3OS/c1-3-21(20)14-17-7-11(13(16)18-14)12(19)10-6-9(15)5-4-8(10)2;1-3-20-14-17-7-11(13(16)18-14)12(19)10-6-9(15)5-4-8(10)2/h4-7H,3H2,1-2H3,(H2,16,17,18);4-7H,3H2,1-2H3,(H2,16,17,18).
What are the key properties of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone?
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 598.70 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 159907132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).