2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one

C9H8ClN3O2 — CID 172576513

IUPAC2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESC=COc1nc(Cl)nc2c1C(=O)NCC2
InChIInChI=1S/C9H8ClN3O2/c1-2-15-8-6-5(12-9(10)13-8)3-4-11-7(6)14/h2H,1,3-4H2,(H,11,14)
InChIKeyUQEIVMQLYKKSJT-UHFFFAOYSA-N
MW225.63 g/mol
LogP0.94
Rot. Bonds2

About 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one

2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 172576513) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID172576513
Molecular FormulaC9H8ClN3O2
Molecular Weight225.63 g/mol
Exact Mass225.03
IUPAC Name2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESC=COc1nc(Cl)nc2c1C(=O)NCC2
InChIInChI=1S/C9H8ClN3O2/c1-2-15-8-6-5(12-9(10)13-8)3-4-11-7(6)14/h2H,1,3-4H2,(H,11,14)
InChIKeyUQEIVMQLYKKSJT-UHFFFAOYSA-N
XLogP0.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one (CID 172576513) is 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one is C=COc1nc(Cl)nc2c1C(=O)NCC2.
What is the InChIKey of 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is UQEIVMQLYKKSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-2-15-8-6-5(12-9(10)13-8)3-4-11-7(6)14/h2H,1,3-4H2,(H,11,14).
What are the key properties of 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one?
2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 225.63 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethenoxy-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 172576513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).