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

C19H25N3O2 — CID 135919184

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

6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919184) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135919184
• Molecular Formula: C19H25N3O2
• Molecular Weight: 327.43 g/mol
• Exact Mass: 327.19
• IUPAC Name: 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(=O)[nH]1)CN(Cc1cccc(C(C)(C)C)c1O)CC2
• InChI: InChI=1S/C19H25N3O2/c1-12-20-16-8-9-22(11-14(16)18(24)21-12)10-13-6-5-7-15(17(13)23)19(2,3)4/h5-7,23H,8-11H2,1-4H3,(H,20,21,24)
• InChIKey: OKPQFCKBFJXJNS-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919184) is 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CN(Cc1cccc(C(C)(C)C)c1O)CC2.

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

The InChIKey is OKPQFCKBFJXJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12-20-16-8-9-22(11-14(16)18(24)21-12)10-13-6-5-7-15(17(13)23)19(2,3)4/h5-7,23H,8-11H2,1-4H3,(H,20,21,24).

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

6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 327.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).