2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide

C25H28N6O2 — CID 139350136

About 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide

2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 139350136) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
• PubChem CID: 139350136
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cc(C3CC3)cc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
• InChI: InChI=1S/C25H28N6O2/c1-15-7-21(29-23(27-15)17-5-6-17)24(32)28-20-9-18(16-3-4-16)8-19(10-20)25(12-33-13-25)11-22-30-26-14-31(22)2/h7-10,14,16-17H,3-6,11-13H2,1-2H3,(H,28,32)
• InChIKey: VTFMCBFPNNNULK-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide?

The IUPAC name of 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide (CID 139350136) is 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide.

What is the SMILES notation for 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide?

The canonical SMILES for 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cc(C3CC3)cc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1.

What is the InChIKey of 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide?

The InChIKey is VTFMCBFPNNNULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-7-21(29-23(27-15)17-5-6-17)24(32)28-20-9-18(16-3-4-16)8-19(10-20)25(12-33-13-25)11-22-30-26-14-31(22)2/h7-10,14,16-17H,3-6,11-13H2,1-2H3,(H,28,32).

What are the key properties of 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide?

2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[3-cyclopropyl-5-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 139350136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).