2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid

C15H23N3O2S — CID 62268221

IUPAC2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
SMILESCc1ccnc(SCCCCC(C)(NC2CC2)C(=O)O)n1
InChIInChI=1S/C15H23N3O2S/c1-11-7-9-16-14(17-11)21-10-4-3-8-15(2,13(19)20)18-12-5-6-12/h7,9,12,18H,3-6,8,10H2,1-2H3,(H,19,20)
InChIKeyUBJNYIBWMRMRKW-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.64
Rot. Bonds9

About 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid

2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid (PubChem CID 62268221) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
PubChem CID62268221
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid
SMILESCc1ccnc(SCCCCC(C)(NC2CC2)C(=O)O)n1
InChIInChI=1S/C15H23N3O2S/c1-11-7-9-16-14(17-11)21-10-4-3-8-15(2,13(19)20)18-12-5-6-12/h7,9,12,18H,3-6,8,10H2,1-2H3,(H,19,20)
InChIKeyUBJNYIBWMRMRKW-UHFFFAOYSA-N
XLogP2.64
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid (CID 62268221) is 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid is Cc1ccnc(SCCCCC(C)(NC2CC2)C(=O)O)n1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid?
The InChIKey is UBJNYIBWMRMRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11-7-9-16-14(17-11)21-10-4-3-8-15(2,13(19)20)18-12-5-6-12/h7,9,12,18H,3-6,8,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid?
2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid has a molecular weight of 309.44 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-6-(4-methylpyrimidin-2-yl)sulfanylhexanoic acid is sourced from PubChem (CID 62268221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).