5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride

C13H27Cl2N5 — CID 155543587

IUPAC5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
SMILESCCCCNc1nc(N)nc(C)c1CCCCN.Cl.Cl
InChIInChI=1S/C13H25N5.2ClH/c1-3-4-9-16-12-11(7-5-6-8-14)10(2)17-13(15)18-12;;/h3-9,14H2,1-2H3,(H3,15,16,17,18);2*1H
InChIKeyGREBOJNDVGSFRG-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.70
Rot. Bonds8

About 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride

5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride (PubChem CID 155543587) has the molecular formula C13H27Cl2N5 and a molecular weight of 324.30 g/mol. Its IUPAC name is 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
PubChem CID155543587
Molecular FormulaC13H27Cl2N5
Molecular Weight324.30 g/mol
Exact Mass323.16
IUPAC Name5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride
SMILESCCCCNc1nc(N)nc(C)c1CCCCN.Cl.Cl
InChIInChI=1S/C13H25N5.2ClH/c1-3-4-9-16-12-11(7-5-6-8-14)10(2)17-13(15)18-12;;/h3-9,14H2,1-2H3,(H3,15,16,17,18);2*1H
InChIKeyGREBOJNDVGSFRG-UHFFFAOYSA-N
XLogP2.70
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.70
H-Bond Donors ≤ 53
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 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride?
The IUPAC name of 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride (CID 155543587) is 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride.
What is the SMILES notation for 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride?
The canonical SMILES for 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride is CCCCNc1nc(N)nc(C)c1CCCCN.Cl.Cl.
What is the InChIKey of 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride?
The InChIKey is GREBOJNDVGSFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5.2ClH/c1-3-4-9-16-12-11(7-5-6-8-14)10(2)17-13(15)18-12;;/h3-9,14H2,1-2H3,(H3,15,16,17,18);2*1H.
What are the key properties of 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride?
5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride has a molecular weight of 324.30 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-4-N-butyl-6-methylpyrimidine-2,4-diamine;dihydrochloride is sourced from PubChem (CID 155543587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).