5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine

C12H19BrN4 — CID 106014958

IUPAC5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCCCC2CCCC2)c1Br
InChIInChI=1S/C12H19BrN4/c13-10-11(14)16-8-17-12(10)15-7-3-6-9-4-1-2-5-9/h8-9H,1-7H2,(H3,14,15,16,17)
InChIKeyXTIJCRLLJOACNO-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.20
Rot. Bonds5

About 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine

5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine (PubChem CID 106014958) has the molecular formula C12H19BrN4 and a molecular weight of 299.22 g/mol. Its IUPAC name is 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine
PubChem CID106014958
Molecular FormulaC12H19BrN4
Molecular Weight299.22 g/mol
Exact Mass298.08
IUPAC Name5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine
SMILESNc1ncnc(NCCCC2CCCC2)c1Br
InChIInChI=1S/C12H19BrN4/c13-10-11(14)16-8-17-12(10)15-7-3-6-9-4-1-2-5-9/h8-9H,1-7H2,(H3,14,15,16,17)
InChIKeyXTIJCRLLJOACNO-UHFFFAOYSA-N
XLogP3.20
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
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-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine (CID 106014958) is 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine is Nc1ncnc(NCCCC2CCCC2)c1Br.
What is the InChIKey of 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine?
The InChIKey is XTIJCRLLJOACNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4/c13-10-11(14)16-8-17-12(10)15-7-3-6-9-4-1-2-5-9/h8-9H,1-7H2,(H3,14,15,16,17).
What are the key properties of 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine?
5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine has a molecular weight of 299.22 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106014958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).