2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H26N4O — CID 135861937

About 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861937) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861937
• Molecular Formula: C17H26N4O
• Molecular Weight: 302.42 g/mol
• Exact Mass: 302.21
• IUPAC Name: 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC1=C(CN2CCc3nc(N)[nH]c(=O)c3C2)C(C)(C)CCC1
• InChI: InChI=1S/C17H26N4O/c1-11-5-4-7-17(2,3)13(11)10-21-8-6-14-12(9-21)15(22)20-16(18)19-14/h4-10H2,1-3H3,(H3,18,19,20,22)
• InChIKey: GKHYDHYBVUSDPP-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 75.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.42
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861937) is 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1=C(CN2CCc3nc(N)[nH]c(=O)c3C2)C(C)(C)CCC1.

What is the InChIKey of 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is GKHYDHYBVUSDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-11-5-4-7-17(2,3)13(11)10-21-8-6-14-12(9-21)15(22)20-16(18)19-14/h4-10H2,1-3H3,(H3,18,19,20,22).

What are the key properties of 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 302.42 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).