1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one

C12H17ClN4O — CID 21081047

IUPAC1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
SMILESCc1cnc(Cl)nc1NCCCN1CCCC1=O
InChIInChI=1S/C12H17ClN4O/c1-9-8-15-12(13)16-11(9)14-5-3-7-17-6-2-4-10(17)18/h8H,2-7H2,1H3,(H,14,15,16)
InChIKeyGICVNOHVGNDXOZ-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.86
Rot. Bonds5

About 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 21081047) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
PubChem CID21081047
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
SMILESCc1cnc(Cl)nc1NCCCN1CCCC1=O
InChIInChI=1S/C12H17ClN4O/c1-9-8-15-12(13)16-11(9)14-5-3-7-17-6-2-4-10(17)18/h8H,2-7H2,1H3,(H,14,15,16)
InChIKeyGICVNOHVGNDXOZ-UHFFFAOYSA-N
XLogP1.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one (CID 21081047) is 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one is Cc1cnc(Cl)nc1NCCCN1CCCC1=O.
What is the InChIKey of 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is GICVNOHVGNDXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-9-8-15-12(13)16-11(9)14-5-3-7-17-6-2-4-10(17)18/h8H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 268.75 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 21081047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).