(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone

C13H12FN3OS — CID 11974833

IUPAC(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone
SMILESCCSc1ncc(C(=O)c2cccc(F)c2)c(N)n1
InChIInChI=1S/C13H12FN3OS/c1-2-19-13-16-7-10(12(15)17-13)11(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyQANOCZLXHRHUQP-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.54
Rot. Bonds4

About (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone

(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone (PubChem CID 11974833) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone
PubChem CID11974833
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone
SMILESCCSc1ncc(C(=O)c2cccc(F)c2)c(N)n1
InChIInChI=1S/C13H12FN3OS/c1-2-19-13-16-7-10(12(15)17-13)11(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyQANOCZLXHRHUQP-UHFFFAOYSA-N
XLogP2.54
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methoxyphenyl)methanone
CID 11722738
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone
CID 159907132
ethyl 4-(3-fluorobenzoyl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 71224238
(4-amino-2-methylsulfanylpyrimidin-5-yl)-(2-ethyl-5-fluorophenyl)methanone
CID 21070610
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone
CID 21070580
4-amino-2-(3-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 83567185
(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-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-methyl-1,3-thiazol-5-yl)-(3-fluorophenyl)methanone
CID 142153954
ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
CID 939549
(2,5-difluorophenyl)-(3-fluorophenyl)methanone
CID 43159843
ethyl 4-amino-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 603916

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone (CID 11974833) is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone is CCSc1ncc(C(=O)c2cccc(F)c2)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone?
The InChIKey is QANOCZLXHRHUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-2-19-13-16-7-10(12(15)17-13)11(18)8-4-3-5-9(14)6-8/h3-7H,2H2,1H3,(H2,15,16,17).
What are the key properties of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone?
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone has a molecular weight of 277.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 11974833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).