4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine

C9H8N6 — CID 58113646

IUPAC4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine
SMILES[C-]#[N+]c1c(C)nn(-c2ncccn2)c1N
InChIInChI=1S/C9H8N6/c1-6-7(11-2)8(10)15(14-6)9-12-4-3-5-13-9/h3-5H,10H2,1H3
InChIKeyPUINMLVJBLGCKX-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.10
Rot. Bonds1

About 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine

4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine (PubChem CID 58113646) has the molecular formula C9H8N6 and a molecular weight of 200.21 g/mol. Its IUPAC name is 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine
PubChem CID58113646
Molecular FormulaC9H8N6
Molecular Weight200.21 g/mol
Exact Mass200.08
IUPAC Name4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine
SMILES[C-]#[N+]c1c(C)nn(-c2ncccn2)c1N
InChIInChI=1S/C9H8N6/c1-6-7(11-2)8(10)15(14-6)9-12-4-3-5-13-9/h3-5H,10H2,1H3
InChIKeyPUINMLVJBLGCKX-UHFFFAOYSA-N
XLogP1.10
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine?
The IUPAC name of 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine (CID 58113646) is 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine.
What is the SMILES notation for 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine?
The canonical SMILES for 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine is [C-]#[N+]c1c(C)nn(-c2ncccn2)c1N.
What is the InChIKey of 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine?
The InChIKey is PUINMLVJBLGCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6/c1-6-7(11-2)8(10)15(14-6)9-12-4-3-5-13-9/h3-5H,10H2,1H3.
What are the key properties of 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine?
4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine has a molecular weight of 200.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-3-methyl-1-pyrimidin-2-ylpyrazol-5-amine is sourced from PubChem (CID 58113646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).