N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine

C₂₁H₁₉N₉O — CID 117077959

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine (PubChem CID 117077959) has the molecular formula C₂₁H₁₉N₉O and a molecular weight of 413.45 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
• PubChem CID: 117077959
• Molecular Formula: C₂₁H₁₉N₉O
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.17
• IUPAC Name: N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
• SMILES: Cc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4)n3)cc2)n1
• InChI: InChI=1S/C21H19N9O/c1-12-19(15-10-23-24-11-15)20(29-31-12)18-8-9-22-21(27-18)26-16-4-6-17(7-5-16)30-14(3)25-13(2)28-30/h4-11H,1-3H3,(H,23,24)(H,22,26,27)
• InChIKey: ODHCQXUVXIVPKE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 123.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?

The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine (CID 117077959) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4)n3)cc2)n1.

What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?

The InChIKey is ODHCQXUVXIVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O/c1-12-19(15-10-23-24-11-15)20(29-31-12)18-8-9-22-21(27-18)26-16-4-6-17(7-5-16)30-14(3)25-13(2)28-30/h4-11H,1-3H3,(H,23,24)(H,22,26,27).

What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine has a molecular weight of 413.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 117077959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117077959 — identifiers, structure, computed properties (public domain)

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