4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine

C16H22F3N5 — CID 44822001

IUPAC4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCCCNc1nc(-c2cnn(C)c2C)cc(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N5/c1-4-5-6-7-8-20-15-22-13(9-14(23-15)16(17,18)19)12-10-21-24(3)11(12)2/h9-10H,4-8H2,1-3H3,(H,20,22,23)
InChIKeyFLFSGXAZICYVPJ-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.20
Rot. Bonds7

About 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine

4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 44822001) has the molecular formula C16H22F3N5 and a molecular weight of 341.38 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID44822001
Molecular FormulaC16H22F3N5
Molecular Weight341.38 g/mol
Exact Mass341.18
IUPAC Name4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCCCCNc1nc(-c2cnn(C)c2C)cc(C(F)(F)F)n1
InChIInChI=1S/C16H22F3N5/c1-4-5-6-7-8-20-15-22-13(9-14(23-15)16(17,18)19)12-10-21-24(3)11(12)2/h9-10H,4-8H2,1-3H3,(H,20,22,23)
InChIKeyFLFSGXAZICYVPJ-UHFFFAOYSA-N
XLogP4.20
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 44822001) is 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine is CCCCCCNc1nc(-c2cnn(C)c2C)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FLFSGXAZICYVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5/c1-4-5-6-7-8-20-15-22-13(9-14(23-15)16(17,18)19)12-10-21-24(3)11(12)2/h9-10H,4-8H2,1-3H3,(H,20,22,23).
What are the key properties of 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 341.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazol-4-yl)-N-hexyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 44822001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).