5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C28H36N6O3 — CID 154659051

About 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154659051) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 154659051
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: Cc1ccc(OCCC2CCOCC2)cc1-c1cc(NC(=O)c2n[nH]c(CC3CCCCC3)n2)ncn1
• InChI: InChI=1S/C28H36N6O3/c1-19-7-8-22(37-14-11-20-9-12-36-13-10-20)16-23(19)24-17-25(30-18-29-24)32-28(35)27-31-26(33-34-27)15-21-5-3-2-4-6-21/h7-8,16-18,20-21H,2-6,9-15H2,1H3,(H,31,33,34)(H,29,30,32,35)
• InChIKey: AQSDEVFTEDYGFZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 154659051) is 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCC2CCOCC2)cc1-c1cc(NC(=O)c2n[nH]c(CC3CCCCC3)n2)ncn1.

What is the InChIKey of 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is AQSDEVFTEDYGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-19-7-8-22(37-14-11-20-9-12-36-13-10-20)16-23(19)24-17-25(30-18-29-24)32-28(35)27-31-26(33-34-27)15-21-5-3-2-4-6-21/h7-8,16-18,20-21H,2-6,9-15H2,1H3,(H,31,33,34)(H,29,30,32,35).

What are the key properties of 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?

5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexylmethyl)-N-[6-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154659051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).