2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H33N3 — CID 24909623

About 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24909623) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24909623
• Molecular Formula: C21H33N3
• Molecular Weight: 327.52 g/mol
• Exact Mass: 327.27
• IUPAC Name: 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1=C(CN2CCc3nc(C(C)(C)C)ncc3C2)C(C)(C)CCC1
• InChI: InChI=1S/C21H33N3/c1-15-8-7-10-21(5,6)17(15)14-24-11-9-18-16(13-24)12-22-19(23-18)20(2,3)4/h12H,7-11,13-14H2,1-6H3
• InChIKey: DBKVZORJOLXOMA-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24909623) is 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1=C(CN2CCc3nc(C(C)(C)C)ncc3C2)C(C)(C)CCC1.

What is the InChIKey of 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is DBKVZORJOLXOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-15-8-7-10-21(5,6)17(15)14-24-11-9-18-16(13-24)12-22-19(23-18)20(2,3)4/h12H,7-11,13-14H2,1-6H3.

What are the key properties of 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 327.52 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24909623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).