6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine

C11H17BrN4O — CID 116795940

IUPAC6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(NCCOC2CCCC2)n1
InChIInChI=1S/C11H17BrN4O/c12-9-7-10(13)16-11(15-9)14-5-6-17-8-3-1-2-4-8/h7-8H,1-6H2,(H3,13,14,15,16)
InChIKeyYXMNIOCUTWTIHV-UHFFFAOYSA-N
MW301.19 g/mol
LogP2.19
Rot. Bonds5

About 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine

6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine (PubChem CID 116795940) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine
PubChem CID116795940
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine
SMILESNc1cc(Br)nc(NCCOC2CCCC2)n1
InChIInChI=1S/C11H17BrN4O/c12-9-7-10(13)16-11(15-9)14-5-6-17-8-3-1-2-4-8/h7-8H,1-6H2,(H3,13,14,15,16)
InChIKeyYXMNIOCUTWTIHV-UHFFFAOYSA-N
XLogP2.19
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 52.19
H-Bond Donors ≤ 52
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 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine (CID 116795940) is 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine is Nc1cc(Br)nc(NCCOC2CCCC2)n1.
What is the InChIKey of 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine?
The InChIKey is YXMNIOCUTWTIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c12-9-7-10(13)16-11(15-9)14-5-6-17-8-3-1-2-4-8/h7-8H,1-6H2,(H3,13,14,15,16).
What are the key properties of 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine?
6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine has a molecular weight of 301.19 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-(2-cyclopentyloxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 116795940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).