4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid

C14H22N4O3S — CID 91671336

IUPAC4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid
SMILESCSCCC(NCc1cnc(N2CCOCC2)nc1)C(=O)O
InChIInChI=1S/C14H22N4O3S/c1-22-7-2-12(13(19)20)15-8-11-9-16-14(17-10-11)18-3-5-21-6-4-18/h9-10,12,15H,2-8H2,1H3,(H,19,20)
InChIKeyIWDPPEFJHWUYMB-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.61
Rot. Bonds8

About 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid

4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid (PubChem CID 91671336) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid
PubChem CID91671336
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid
SMILESCSCCC(NCc1cnc(N2CCOCC2)nc1)C(=O)O
InChIInChI=1S/C14H22N4O3S/c1-22-7-2-12(13(19)20)15-8-11-9-16-14(17-10-11)18-3-5-21-6-4-18/h9-10,12,15H,2-8H2,1H3,(H,19,20)
InChIKeyIWDPPEFJHWUYMB-UHFFFAOYSA-N
XLogP0.61
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid with MolForge

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Related Compounds

ethyl [methyl(5-{[(3R)-tetrahydrofuran-3-ylamino]methyl}pyrimidin-2-yl)amino]acetate
CID 50968693
(2S)-2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}-4-(methylthio)butanoic acid
CID 137344414
1-Methyl-4-{[2-(propylamino)pyrimidin-5-YL]methyl}piperazine-2-carboxylic acid
CID 56708805
2-Pyrimidin-5-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804111
(R)-2-Pyrimidin-5-yl-thiazolidine-4-carboxylic acid
CID 68805778
2-Methylpropyl 4-(5-methylpyrimidin-2-yl)piperazine-2-carboxylate
CID 142467552
2-(Pyrimidin-5-ylmethylamino)butanoic acid
CID 145557517
ethane;3-methyl-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid;N,N,5-trimethylpyrimidin-2-amine
CID 168168354
Ethyl 2-(ethylamino)-4-(5-methylpyrimidin-2-yl)sulfanylbutanoate
CID 55144359
Methyl 2-(cyclopropylamino)-4-(5-methylpyrimidin-2-yl)sulfanylbutanoate
CID 55144360
Methyl 2-(methylamino)-4-(5-methylpyrimidin-2-yl)sulfanylbutanoate
CID 55144361
Ethyl 2-amino-4-(5-methylpyrimidin-2-yl)sulfanylbutanoate
CID 55144554

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid (CID 91671336) is 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid is CSCCC(NCc1cnc(N2CCOCC2)nc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid?
The InChIKey is IWDPPEFJHWUYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-22-7-2-12(13(19)20)15-8-11-9-16-14(17-10-11)18-3-5-21-6-4-18/h9-10,12,15H,2-8H2,1H3,(H,19,20).
What are the key properties of 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid?
4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid has a molecular weight of 326.42 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 91671336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).