2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide

C8H9ClN4O — CID 83885910

IUPAC2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(Cl)nc2n(c1=O)CCC2
InChIInChI=1S/C8H9ClN4O/c9-6-5(7(10)11)8(14)13-3-1-2-4(13)12-6/h1-3H2,(H3,10,11)
InChIKeyXBDDBAYIMAMJSE-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.13
Rot. Bonds1

About 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide

2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide (PubChem CID 83885910) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide.

Molecular Properties

Compound Name2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide
PubChem CID83885910
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(Cl)nc2n(c1=O)CCC2
InChIInChI=1S/C8H9ClN4O/c9-6-5(7(10)11)8(14)13-3-1-2-4(13)12-6/h1-3H2,(H3,10,11)
InChIKeyXBDDBAYIMAMJSE-UHFFFAOYSA-N
XLogP0.13
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide?
The IUPAC name of 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide (CID 83885910) is 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide.
What is the SMILES notation for 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide?
The canonical SMILES for 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide is [H]/N=C(\N)c1c(Cl)nc2n(c1=O)CCC2.
What is the InChIKey of 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide?
The InChIKey is XBDDBAYIMAMJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c9-6-5(7(10)11)8(14)13-3-1-2-4(13)12-6/h1-3H2,(H3,10,11).
What are the key properties of 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide?
2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide has a molecular weight of 212.64 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboximidamide is sourced from PubChem (CID 83885910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).