6-chloro-4-N-pentylpyrimidine-4,5-diamine

C9H15ClN4 — CID 10846332

IUPAC6-chloro-4-N-pentylpyrimidine-4,5-diamine
SMILESCCCCCNc1ncnc(Cl)c1N
InChIInChI=1S/C9H15ClN4/c1-2-3-4-5-12-9-7(11)8(10)13-6-14-9/h6H,2-5,11H2,1H3,(H,12,13,14)
InChIKeyYLLDVGIFZWSBAG-UHFFFAOYSA-N
MW214.70 g/mol
LogP2.31
Rot. Bonds5

About 6-chloro-4-N-pentylpyrimidine-4,5-diamine

6-chloro-4-N-pentylpyrimidine-4,5-diamine (PubChem CID 10846332) has the molecular formula C9H15ClN4 and a molecular weight of 214.70 g/mol. Its IUPAC name is 6-chloro-4-N-pentylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-pentylpyrimidine-4,5-diamine
PubChem CID10846332
Molecular FormulaC9H15ClN4
Molecular Weight214.70 g/mol
Exact Mass214.10
IUPAC Name6-chloro-4-N-pentylpyrimidine-4,5-diamine
SMILESCCCCCNc1ncnc(Cl)c1N
InChIInChI=1S/C9H15ClN4/c1-2-3-4-5-12-9-7(11)8(10)13-6-14-9/h6H,2-5,11H2,1H3,(H,12,13,14)
InChIKeyYLLDVGIFZWSBAG-UHFFFAOYSA-N
XLogP2.31
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 52.31
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 6-chloro-4-N-pentylpyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-pentylpyrimidine-4,5-diamine (CID 10846332) is 6-chloro-4-N-pentylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-pentylpyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-pentylpyrimidine-4,5-diamine is CCCCCNc1ncnc(Cl)c1N.
What is the InChIKey of 6-chloro-4-N-pentylpyrimidine-4,5-diamine?
The InChIKey is YLLDVGIFZWSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4/c1-2-3-4-5-12-9-7(11)8(10)13-6-14-9/h6H,2-5,11H2,1H3,(H,12,13,14).
What are the key properties of 6-chloro-4-N-pentylpyrimidine-4,5-diamine?
6-chloro-4-N-pentylpyrimidine-4,5-diamine has a molecular weight of 214.70 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-pentylpyrimidine-4,5-diamine is sourced from PubChem (CID 10846332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).