6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione

C20H29N7O4 — CID 43061559

About 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 43061559) has the molecular formula C20H29N7O4 and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
• PubChem CID: 43061559
• Molecular Formula: C20H29N7O4
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.23
• IUPAC Name: 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
• SMILES: COCCCN(CCn1nc2ccccn2c1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H29N7O4/c1-14(2)13-26-17(21)16(18(28)22-19(26)29)24(8-6-12-31-3)10-11-27-20(30)25-9-5-4-7-15(25)23-27/h4-5,7,9,14H,6,8,10-13,21H2,1-3H3,(H,22,28,29)
• InChIKey: NBEWEYQESXHRPG-UHFFFAOYSA-N
• XLogP: 0.13
• TPSA: 132.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 43061559) is 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione is COCCCN(CCn1nc2ccccn2c1=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.

What is the InChIKey of 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione?

The InChIKey is NBEWEYQESXHRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4/c1-14(2)13-26-17(21)16(18(28)22-19(26)29)24(8-6-12-31-3)10-11-27-20(30)25-9-5-4-7-15(25)23-27/h4-5,7,9,14H,6,8,10-13,21H2,1-3H3,(H,22,28,29).

What are the key properties of 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione?

6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 431.50 g/mol, XLogP of 0.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[3-methoxypropyl-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 43061559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).