2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide

C30H33N7O3 — CID 141371783

About 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide

2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 141371783) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 141371783
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
• SMILES: CCCCc1nc(C2CC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C(N)=NO)nc1
• InChI: InChI=1S/C30H33N7O3/c1-3-5-10-26-24(15-19-11-14-25(32-16-19)22-8-6-7-9-23(22)27(31)36-39)29(38)37(28(35-26)20-12-13-20)30-33-17-21(18-34-30)40-4-2/h6-9,11,14,16-18,20,39H,3-5,10,12-13,15H2,1-2H3,(H2,31,36)
• InChIKey: HKKWTTFLQPGVRI-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide (CID 141371783) is 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide is CCCCc1nc(C2CC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C(N)=NO)nc1.

What is the InChIKey of 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?

The InChIKey is HKKWTTFLQPGVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-3-5-10-26-24(15-19-11-14-25(32-16-19)22-8-6-7-9-23(22)27(31)36-39)29(38)37(28(35-26)20-12-13-20)30-33-17-21(18-34-30)40-4-2/h6-9,11,14,16-18,20,39H,3-5,10,12-13,15H2,1-2H3,(H2,31,36).

What are the key properties of 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?

2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 539.64 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 141371783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).