methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate

C21H30N4O5S — CID 59387349

IUPACmethyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)cc1
InChIInChI=1S/C21H30N4O5S/c1-21(13-18(26)24(2)20(22)23-21)16-5-4-12-25(14-16)31(28,29)17-9-6-15(7-10-17)8-11-19(27)30-3/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3,(H2,22,23)/t16?,21-/m0/s1
InChIKeyTVHZQKYGGIRORW-MRNPHLECSA-N
MW450.56 g/mol
LogP1.13
Rot. Bonds6

About methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate

methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate (PubChem CID 59387349) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate
PubChem CID59387349
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Namemethyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)cc1
InChIInChI=1S/C21H30N4O5S/c1-21(13-18(26)24(2)20(22)23-21)16-5-4-12-25(14-16)31(28,29)17-9-6-15(7-10-17)8-11-19(27)30-3/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3,(H2,22,23)/t16?,21-/m0/s1
InChIKeyTVHZQKYGGIRORW-MRNPHLECSA-N
XLogP1.13
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate with MolForge

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Related Compounds

(6S)-2-amino-3,6-dimethyl-6-[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]-5H-pyrimidin-4-one
CID 59387925
methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate
CID 24827910
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119631998
methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate
CID 55459429
1-[4-(methoxymethyl)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715228
3-[4-(3-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-ol
CID 102970802
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 24505765
3-phenyl-N-[1-(4-phenylmethoxyphenyl)sulfonylpiperidin-3-yl]propanamide
CID 155465315
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55398761
(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate (CID 59387349) is methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)cc1.
What is the InChIKey of methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate?
The InChIKey is TVHZQKYGGIRORW-MRNPHLECSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-21(13-18(26)24(2)20(22)23-21)16-5-4-12-25(14-16)31(28,29)17-9-6-15(7-10-17)8-11-19(27)30-3/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3,(H2,22,23)/t16?,21-/m0/s1.
What are the key properties of methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate?
methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate has a molecular weight of 450.56 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]sulfonylphenyl]propanoate is sourced from PubChem (CID 59387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).