3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

C15H25N5OS — CID 72882751

IUPAC3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCCSc1nc(N)cc(NCCC(=O)N2CCCC2)n1
InChIInChI=1S/C15H25N5OS/c1-2-3-10-22-15-18-12(16)11-13(19-15)17-7-6-14(21)20-8-4-5-9-20/h11H,2-10H2,1H3,(H3,16,17,18,19)
InChIKeyJJAQVRQJIVQYPK-UHFFFAOYSA-N
MW323.47 g/mol
LogP2.38
Rot. Bonds8

About 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one

3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 72882751) has the molecular formula C15H25N5OS and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID72882751
Molecular FormulaC15H25N5OS
Molecular Weight323.47 g/mol
Exact Mass323.18
IUPAC Name3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCCSc1nc(N)cc(NCCC(=O)N2CCCC2)n1
InChIInChI=1S/C15H25N5OS/c1-2-3-10-22-15-18-12(16)11-13(19-15)17-7-6-14(21)20-8-4-5-9-20/h11H,2-10H2,1H3,(H3,16,17,18,19)
InChIKeyJJAQVRQJIVQYPK-UHFFFAOYSA-N
XLogP2.38
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
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 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one (CID 72882751) is 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is CCCCSc1nc(N)cc(NCCC(=O)N2CCCC2)n1.
What is the InChIKey of 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JJAQVRQJIVQYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5OS/c1-2-3-10-22-15-18-12(16)11-13(19-15)17-7-6-14(21)20-8-4-5-9-20/h11H,2-10H2,1H3,(H3,16,17,18,19).
What are the key properties of 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 323.47 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 72882751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).