1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one

C13H20ClN5O — CID 155299213

IUPAC1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)CCC(=O)N1CCCNc1nc(N)ncc1Cl
InChIInChI=1S/C13H20ClN5O/c1-13(2)5-4-10(20)19(13)7-3-6-16-11-9(14)8-17-12(15)18-11/h8H,3-7H2,1-2H3,(H3,15,16,17,18)
InChIKeyMZRMDZBOYZTTQJ-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.92
Rot. Bonds5

About 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one

1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one (PubChem CID 155299213) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one
PubChem CID155299213
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)CCC(=O)N1CCCNc1nc(N)ncc1Cl
InChIInChI=1S/C13H20ClN5O/c1-13(2)5-4-10(20)19(13)7-3-6-16-11-9(14)8-17-12(15)18-11/h8H,3-7H2,1-2H3,(H3,15,16,17,18)
InChIKeyMZRMDZBOYZTTQJ-UHFFFAOYSA-N
XLogP1.92
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.92
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 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one?
The IUPAC name of 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one (CID 155299213) is 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one is CC1(C)CCC(=O)N1CCCNc1nc(N)ncc1Cl.
What is the InChIKey of 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one?
The InChIKey is MZRMDZBOYZTTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-13(2)5-4-10(20)19(13)7-3-6-16-11-9(14)8-17-12(15)18-11/h8H,3-7H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one?
1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one has a molecular weight of 297.79 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-amino-5-chloropyrimidin-4-yl)amino]propyl]-5,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 155299213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).