[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C19H22FN3O3S — CID 8531172

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)NCc2ccc(F)cc2)c(C)n1
InChIInChI=1S/C19H22FN3O3S/c1-12-16(13(2)23-19(22-12)27-3)8-9-18(25)26-11-17(24)21-10-14-4-6-15(20)7-5-14/h4-7H,8-11H2,1-3H3,(H,21,24)
InChIKeyAJBBSGVVOJHNRH-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.75
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8531172) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8531172
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)NCc2ccc(F)cc2)c(C)n1
InChIInChI=1S/C19H22FN3O3S/c1-12-16(13(2)23-19(22-12)27-3)8-9-18(25)26-11-17(24)21-10-14-4-6-15(20)7-5-14/h4-7H,8-11H2,1-3H3,(H,21,24)
InChIKeyAJBBSGVVOJHNRH-UHFFFAOYSA-N
XLogP2.75
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8531172) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCC(=O)NCc2ccc(F)cc2)c(C)n1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is AJBBSGVVOJHNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-12-16(13(2)23-19(22-12)27-3)8-9-18(25)26-11-17(24)21-10-14-4-6-15(20)7-5-14/h4-7H,8-11H2,1-3H3,(H,21,24).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 391.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8531172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).