2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid

C14H21N3O2S — CID 65043177

IUPAC2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1nc(SCCC(NC2CC2)C(=O)O)nc(C)c1C
InChIInChI=1S/C14H21N3O2S/c1-8-9(2)15-14(16-10(8)3)20-7-6-12(13(18)19)17-11-4-5-11/h11-12,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyFYHGAOVLYOVDGZ-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.09
Rot. Bonds7

About 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid

2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid (PubChem CID 65043177) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
PubChem CID65043177
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
SMILESCc1nc(SCCC(NC2CC2)C(=O)O)nc(C)c1C
InChIInChI=1S/C14H21N3O2S/c1-8-9(2)15-14(16-10(8)3)20-7-6-12(13(18)19)17-11-4-5-11/h11-12,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyFYHGAOVLYOVDGZ-UHFFFAOYSA-N
XLogP2.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid (CID 65043177) is 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid is Cc1nc(SCCC(NC2CC2)C(=O)O)nc(C)c1C.
What is the InChIKey of 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
The InChIKey is FYHGAOVLYOVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-8-9(2)15-14(16-10(8)3)20-7-6-12(13(18)19)17-11-4-5-11/h11-12,17H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid?
2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid has a molecular weight of 295.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 65043177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).