4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C₁₂H₁₄N₈O — CID 165112235

About 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112235) has the molecular formula C₁₂H₁₄N₈O and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 165112235
• Molecular Formula: C₁₂H₁₄N₈O
• Molecular Weight: 286.30 g/mol
• Exact Mass: 286.13
• IUPAC Name: 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
• SMILES: CCn1cc(Nc2ncc(C(N)=O)c(NCC#N)n2)cn1
• InChI: InChI=1S/C12H14N8O/c1-2-20-7-8(5-17-20)18-12-16-6-9(10(14)21)11(19-12)15-4-3-13/h5-7H,2,4H2,1H3,(H2,14,21)(H2,15,16,18,19)
• InChIKey: RYIASMNABVPMEN-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 134.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.30
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112235) is 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCC#N)n2)cn1.

What is the InChIKey of 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is RYIASMNABVPMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8O/c1-2-20-7-8(5-17-20)18-12-16-6-9(10(14)21)11(19-12)15-4-3-13/h5-7H,2,4H2,1H3,(H2,14,21)(H2,15,16,18,19).

What are the key properties of 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?

4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 286.30 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyanomethylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165112235 — identifiers, structure, computed properties (public domain)

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