(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone

C15H16FN3O2S — CID 21070580

IUPAC(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone
SMILESCCSc1ncc(C(=O)c2c(OC)ccc(F)c2C)c(N)n1
InChIInChI=1S/C15H16FN3O2S/c1-4-22-15-18-7-9(14(17)19-15)13(20)12-8(2)10(16)5-6-11(12)21-3/h5-7H,4H2,1-3H3,(H2,17,18,19)
InChIKeyNHWHZLASUQJLGV-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.86
Rot. Bonds5

About (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone

(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone (PubChem CID 21070580) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone.

Molecular Properties

Compound Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone
PubChem CID21070580
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone
SMILESCCSc1ncc(C(=O)c2c(OC)ccc(F)c2C)c(N)n1
InChIInChI=1S/C15H16FN3O2S/c1-4-22-15-18-7-9(14(17)19-15)13(20)12-8(2)10(16)5-6-11(12)21-3/h5-7H,4H2,1-3H3,(H2,17,18,19)
InChIKeyNHWHZLASUQJLGV-UHFFFAOYSA-N
XLogP2.86
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-(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)-(2,6-difluoro-3-methoxyphenyl)methanone;1-bromo-3,5-difluoro-2-methoxybenzene
CID 159367353
4-amino-2-ethylsulfanyl-N-methoxy-N-methylpyrimidine-5-carboxamide;(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2-fluoro-4,6-dimethoxyphenyl)methanone;1-fluoro-3,5-dimethoxybenzene;methane
CID 157448301
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluorophenyl)methanone
CID 11974833
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone;(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(5-fluoro-2-methylphenyl)methanone
CID 159907132
1-(3-fluoro-6-methoxy-2-methylphenyl)ethanone
CID 84658391
(2-amino-6-chloro-3-pyridinyl)-(2,3-difluoro-6-methoxyphenyl)methanone
CID 58590826
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
1-(3-fluoro-6-methoxy-2-methylphenyl)propan-1-one
CID 91305011
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-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 21070492

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone?
The IUPAC name of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone (CID 21070580) is (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone.
What is the SMILES notation for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone?
The canonical SMILES for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone is CCSc1ncc(C(=O)c2c(OC)ccc(F)c2C)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone?
The InChIKey is NHWHZLASUQJLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-4-22-15-18-7-9(14(17)19-15)13(20)12-8(2)10(16)5-6-11(12)21-3/h5-7H,4H2,1-3H3,(H2,17,18,19).
What are the key properties of (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone?
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone has a molecular weight of 321.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfanylpyrimidin-5-yl)-(3-fluoro-6-methoxy-2-methylphenyl)methanone is sourced from PubChem (CID 21070580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).