4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one

C10H8ClN3O2 — CID 168502988

IUPAC4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2nc(Cl)cc(=O)[nH]2)C1
InChIInChI=1S/C10H8ClN3O2/c1-2-6-3-9(16)14(5-6)10-12-7(11)4-8(15)13-10/h1,4,6H,3,5H2,(H,12,13,15)
InChIKeyKEDRWUCAUDOBMV-UHFFFAOYSA-N
MW237.65 g/mol
LogP0.41
Rot. Bonds1

About 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one

4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 168502988) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID168502988
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESC#CC1CC(=O)N(c2nc(Cl)cc(=O)[nH]2)C1
InChIInChI=1S/C10H8ClN3O2/c1-2-6-3-9(16)14(5-6)10-12-7(11)4-8(15)13-10/h1,4,6H,3,5H2,(H,12,13,15)
InChIKeyKEDRWUCAUDOBMV-UHFFFAOYSA-N
XLogP0.41
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3-[(5-oxopyrrolidin-3-yl)methyl]pyrimidin-4-one
CID 131172147
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 168500384
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 168500986
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methyl-1H-pyrimidin-6-one
CID 168501325
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168501500
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 168501501
4-amino-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502744
2-amino-4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502745
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168502746
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 168502989
6-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
CID 168502991
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-chloro-1H-pyrimidin-6-one
CID 168506307

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 168502988) is 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one is C#CC1CC(=O)N(c2nc(Cl)cc(=O)[nH]2)C1.
What is the InChIKey of 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is KEDRWUCAUDOBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c1-2-6-3-9(16)14(5-6)10-12-7(11)4-8(15)13-10/h1,4,6H,3,5H2,(H,12,13,15).
What are the key properties of 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one?
4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 237.65 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 168502988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).