methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate

C15H23N3O2S — CID 62267175

IUPACmethyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate
SMILESCOC(=O)C(C)(CCCSc1nccc(C)n1)NC1CC1
InChIInChI=1S/C15H23N3O2S/c1-11-7-9-16-14(17-11)21-10-4-8-15(2,13(19)20-3)18-12-5-6-12/h7,9,12,18H,4-6,8,10H2,1-3H3
InChIKeyWNAMPINOWMIRDT-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.34
Rot. Bonds8

About methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate

methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate (PubChem CID 62267175) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate
PubChem CID62267175
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate
SMILESCOC(=O)C(C)(CCCSc1nccc(C)n1)NC1CC1
InChIInChI=1S/C15H23N3O2S/c1-11-7-9-16-14(17-11)21-10-4-8-15(2,13(19)20-3)18-12-5-6-12/h7,9,12,18H,4-6,8,10H2,1-3H3
InChIKeyWNAMPINOWMIRDT-UHFFFAOYSA-N
XLogP2.34
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate (CID 62267175) is methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate is COC(=O)C(C)(CCCSc1nccc(C)n1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate?
The InChIKey is WNAMPINOWMIRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11-7-9-16-14(17-11)21-10-4-8-15(2,13(19)20-3)18-12-5-6-12/h7,9,12,18H,4-6,8,10H2,1-3H3.
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate?
methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate has a molecular weight of 309.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-methyl-5-(4-methylpyrimidin-2-yl)sulfanylpentanoate is sourced from PubChem (CID 62267175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).