(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C18H21FN2O3S — CID 55394257

IUPAC(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCOc1ccc(COC(=O)CCc2c(C)nc(SC)nc2C)cc1F
InChIInChI=1S/C18H21FN2O3S/c1-11-14(12(2)21-18(20-11)25-4)6-8-17(22)24-10-13-5-7-16(23-3)15(19)9-13/h5,7,9H,6,8,10H2,1-4H3
InChIKeyIHUJPADIEYFKTQ-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.64
Rot. Bonds7

About (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 55394257) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID55394257
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCOc1ccc(COC(=O)CCc2c(C)nc(SC)nc2C)cc1F
InChIInChI=1S/C18H21FN2O3S/c1-11-14(12(2)21-18(20-11)25-4)6-8-17(22)24-10-13-5-7-16(23-3)15(19)9-13/h5,7,9H,6,8,10H2,1-4H3
InChIKeyIHUJPADIEYFKTQ-UHFFFAOYSA-N
XLogP3.64
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46646535
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8667973
methyl 2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]benzoate
CID 8530834
(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644846
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530949
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806955
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534134
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792679
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8530792

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 55394257) is (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is COc1ccc(COC(=O)CCc2c(C)nc(SC)nc2C)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is IHUJPADIEYFKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-11-14(12(2)21-18(20-11)25-4)6-8-17(22)24-10-13-5-7-16(23-3)15(19)9-13/h5,7,9H,6,8,10H2,1-4H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 364.44 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 55394257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).