methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C18H17FN4O4S — CID 135596968

IUPACmethyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2F)n1
InChIInChI=1S/C18H17FN4O4S/c1-27-17(26)10-12-9-15(24)22-18(21-12)28-11-16(25)23(8-4-7-20)14-6-3-2-5-13(14)19/h2-3,5-6,9H,4,8,10-11H2,1H3,(H,21,22,24)
InChIKeyRPFFNLQTLFSJGC-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.66
Rot. Bonds8

About methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135596968) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135596968
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Namemethyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2F)n1
InChIInChI=1S/C18H17FN4O4S/c1-27-17(26)10-12-9-15(24)22-18(21-12)28-11-16(25)23(8-4-7-20)14-6-3-2-5-13(14)19/h2-3,5-6,9H,4,8,10-11H2,1H3,(H,21,22,24)
InChIKeyRPFFNLQTLFSJGC-UHFFFAOYSA-N
XLogP1.66
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597007
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 8786834
methyl 2-[2-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597086
2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 8621209
methyl 2-[2-[(2R)-2-cyanopropyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780666
methyl 2-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596918
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780681
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 30108309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135596968) is methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2F)n1.
What is the InChIKey of methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is RPFFNLQTLFSJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c1-27-17(26)10-12-9-15(24)22-18(21-12)28-11-16(25)23(8-4-7-20)14-6-3-2-5-13(14)19/h2-3,5-6,9H,4,8,10-11H2,1H3,(H,21,22,24).
What are the key properties of methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 404.42 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135596968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).