6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H21ClN4O3 — CID 157028229

About 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157028229) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157028229
• Molecular Formula: C23H21ClN4O3
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.13
• IUPAC Name: 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(C(O)c1cccc(Cl)n1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C23H21ClN4O3/c24-18-8-4-7-17(25-18)19(29)21(31)28-12-9-16-15(13-28)20(30)27-22(26-16)23(10-11-23)14-5-2-1-3-6-14/h1-8,19,29H,9-13H2,(H,26,27,30)
• InChIKey: LGDUZGDAXUEURA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157028229) is 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C(O)c1cccc(Cl)n1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is LGDUZGDAXUEURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-18-8-4-7-17(25-18)19(29)21(31)28-12-9-16-15(13-28)20(30)27-22(26-16)23(10-11-23)14-5-2-1-3-6-14/h1-8,19,29H,9-13H2,(H,26,27,30).

What are the key properties of 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 436.90 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157028229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).