methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C18H20FN3O4S — CID 135780692

IUPACmethyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)n1
InChIInChI=1S/C18H20FN3O4S/c1-11(17(25)22(2)10-12-5-4-6-13(19)7-12)27-18-20-14(8-15(23)21-18)9-16(24)26-3/h4-8,11H,9-10H2,1-3H3,(H,20,21,23)/t11-/m0/s1
InChIKeyNJXATPZELGUKOT-NSHDSACASA-N
MW393.44 g/mol
LogP1.76
Rot. Bonds7

About methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780692) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135780692
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Namemethyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)n1
InChIInChI=1S/C18H20FN3O4S/c1-11(17(25)22(2)10-12-5-4-6-13(19)7-12)27-18-20-14(8-15(23)21-18)9-16(24)26-3/h4-8,11H,9-10H2,1-3H3,(H,20,21,23)/t11-/m0/s1
InChIKeyNJXATPZELGUKOT-NSHDSACASA-N
XLogP1.76
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734670
methyl 2-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanylpropanoate
CID 78842851
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8569133
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780499
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780874
methyl 2-[2-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135689701
methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780878
methyl 2-[2-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780681
methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780789
methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135734727
3-amino-N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylpropanamide
CID 106111202

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780692) is methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)n1.
What is the InChIKey of methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is NJXATPZELGUKOT-NSHDSACASA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-11(17(25)22(2)10-12-5-4-6-13(19)7-12)27-18-20-14(8-15(23)21-18)9-16(24)26-3/h4-8,11H,9-10H2,1-3H3,(H,20,21,23)/t11-/m0/s1.
What are the key properties of methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 393.44 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).