1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one

C10H9ClN4O — CID 168502718

IUPAC1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)nc(N)n2)C1
InChIInChI=1S/C10H9ClN4O/c1-2-6-3-9(16)15(5-6)8-4-7(11)13-10(12)14-8/h1,4,6H,3,5H2,(H2,12,13,14)
InChIKeyFHKANSLCFYGMOE-UHFFFAOYSA-N
MW236.66 g/mol
LogP0.70
Rot. Bonds1

About 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one

1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502718) has the molecular formula C10H9ClN4O and a molecular weight of 236.66 g/mol. Its IUPAC name is 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168502718
Molecular FormulaC10H9ClN4O
Molecular Weight236.66 g/mol
Exact Mass236.05
IUPAC Name1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)nc(N)n2)C1
InChIInChI=1S/C10H9ClN4O/c1-2-6-3-9(16)15(5-6)8-4-7(11)13-10(12)14-8/h1,4,6H,3,5H2,(H2,12,13,14)
InChIKeyFHKANSLCFYGMOE-UHFFFAOYSA-N
XLogP0.70
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one (CID 168502718) is 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(Cl)nc(N)n2)C1.
What is the InChIKey of 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is FHKANSLCFYGMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O/c1-2-6-3-9(16)15(5-6)8-4-7(11)13-10(12)14-8/h1,4,6H,3,5H2,(H2,12,13,14).
What are the key properties of 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one?
1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 236.66 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).