N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C29H32N6O3 — CID 170036745

About N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 170036745) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
• PubChem CID: 170036745
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
• SMILES: Cc1ccc(OCCCC(C)(C)O)cc1-c1cc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)ncn1
• InChI: InChI=1S/C29H32N6O3/c1-19-10-11-21(38-15-7-14-29(2,3)37)16-22(19)23-17-25(31-18-30-23)32-28(36)27-33-26-13-12-24(35(26)34-27)20-8-5-4-6-9-20/h4-6,8-11,16-18,24,37H,7,12-15H2,1-3H3,(H,30,31,32,36)
• InChIKey: FNSRVJSQBYDTDO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The IUPAC name of N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 170036745) is N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

What is the SMILES notation for N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The canonical SMILES for N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1ccc(OCCCC(C)(C)O)cc1-c1cc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)ncn1.

What is the InChIKey of N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

The InChIKey is FNSRVJSQBYDTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-10-11-21(38-15-7-14-29(2,3)37)16-22(19)23-17-25(31-18-30-23)32-28(36)27-33-26-13-12-24(35(26)34-27)20-8-5-4-6-9-20/h4-6,8-11,16-18,24,37H,7,12-15H2,1-3H3,(H,30,31,32,36).

What are the key properties of N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?

N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 170036745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).