2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C18H23FN4O — CID 135947161

About 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947161) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135947161
• Molecular Formula: C18H23FN4O
• Molecular Weight: 330.41 g/mol
• Exact Mass: 330.19
• IUPAC Name: 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cnc1F
• InChI: InChI=1S/C18H23FN4O/c1-11-7-12(8-20-15(11)19)9-23-6-5-14-13(10-23)16(24)22-17(21-14)18(2,3)4/h7-8H,5-6,9-10H2,1-4H3,(H,21,22,24)
• InChIKey: ITYIVBZNSRSCBX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.41
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947161) is 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(CN2CCc3nc(C(C)(C)C)[nH]c(=O)c3C2)cnc1F.

What is the InChIKey of 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is ITYIVBZNSRSCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-11-7-12(8-20-15(11)19)9-23-6-5-14-13(10-23)16(24)22-17(21-14)18(2,3)4/h7-8H,5-6,9-10H2,1-4H3,(H,21,22,24).

What are the key properties of 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 330.41 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).