5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine

C21H30N4 — CID 5276753

IUPAC5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCCCCCCc1c(C)nc(Nc2ccccc2)nc1N1CCCC1
InChIInChI=1S/C21H30N4/c1-3-4-5-9-14-19-17(2)22-21(23-18-12-7-6-8-13-18)24-20(19)25-15-10-11-16-25/h6-8,12-13H,3-5,9-11,14-16H2,1-2H3,(H,22,23,24)
InChIKeyBVJZDQREBJATHO-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.25
Rot. Bonds8

About 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine

5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 5276753) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
PubChem CID5276753
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine
SMILESCCCCCCc1c(C)nc(Nc2ccccc2)nc1N1CCCC1
InChIInChI=1S/C21H30N4/c1-3-4-5-9-14-19-17(2)22-21(23-18-12-7-6-8-13-18)24-20(19)25-15-10-11-16-25/h6-8,12-13H,3-5,9-11,14-16H2,1-2H3,(H,22,23,24)
InChIKeyBVJZDQREBJATHO-UHFFFAOYSA-N
XLogP5.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine?
The IUPAC name of 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine (CID 5276753) is 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine?
The canonical SMILES for 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine is CCCCCCc1c(C)nc(Nc2ccccc2)nc1N1CCCC1.
What is the InChIKey of 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine?
The InChIKey is BVJZDQREBJATHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c1-3-4-5-9-14-19-17(2)22-21(23-18-12-7-6-8-13-18)24-20(19)25-15-10-11-16-25/h6-8,12-13H,3-5,9-11,14-16H2,1-2H3,(H,22,23,24).
What are the key properties of 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine?
5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 338.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-4-methyl-N-phenyl-6-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 5276753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).