methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate

C17H16F3N3O4S — CID 135780499

IUPACmethyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N3O4S/c1-9(15(26)21-11-5-3-4-10(6-11)17(18,19)20)28-16-22-12(7-13(24)23-16)8-14(25)27-2/h3-7,9H,8H2,1-2H3,(H,21,26)(H,22,23,24)/t9-/m1/s1
InChIKeyVJOBGXBJEFAKPL-SECBINFHSA-N
MW415.39 g/mol
LogP2.62
Rot. Bonds6

About methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate (PubChem CID 135780499) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
PubChem CID135780499
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Namemethyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H16F3N3O4S/c1-9(15(26)21-11-5-3-4-10(6-11)17(18,19)20)28-16-22-12(7-13(24)23-16)8-14(25)27-2/h3-7,9H,8H2,1-2H3,(H,21,26)(H,22,23,24)/t9-/m1/s1
InChIKeyVJOBGXBJEFAKPL-SECBINFHSA-N
XLogP2.62
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
methyl 2-[2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597016
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780566
methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780878
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780858
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136684585
methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135689709
methyl 2-[2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596879
(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate (CID 135780499) is methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The InChIKey is VJOBGXBJEFAKPL-SECBINFHSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-9(15(26)21-11-5-3-4-10(6-11)17(18,19)20)28-16-22-12(7-13(24)23-16)8-14(25)27-2/h3-7,9H,8H2,1-2H3,(H,21,26)(H,22,23,24)/t9-/m1/s1.
What are the key properties of methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate has a molecular weight of 415.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).