4-N-butylpyrimidine-2,4-diamine

C8H14N4 — CID 57139455

IUPAC4-N-butylpyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(N)n1
InChIInChI=1S/C8H14N4/c1-2-3-5-10-7-4-6-11-8(9)12-7/h4,6H,2-3,5H2,1H3,(H3,9,10,11,12)
InChIKeyWXJJODBZTLRILX-UHFFFAOYSA-N
MW166.23 g/mol
LogP1.27
Rot. Bonds4

About 4-N-butylpyrimidine-2,4-diamine

4-N-butylpyrimidine-2,4-diamine (PubChem CID 57139455) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 4-N-butylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butylpyrimidine-2,4-diamine
PubChem CID57139455
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name4-N-butylpyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(N)n1
InChIInChI=1S/C8H14N4/c1-2-3-5-10-7-4-6-11-8(9)12-7/h4,6H,2-3,5H2,1H3,(H3,9,10,11,12)
InChIKeyWXJJODBZTLRILX-UHFFFAOYSA-N
XLogP1.27
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 51.27
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 4-N-butylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butylpyrimidine-2,4-diamine (CID 57139455) is 4-N-butylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butylpyrimidine-2,4-diamine is CCCCNc1ccnc(N)n1.
What is the InChIKey of 4-N-butylpyrimidine-2,4-diamine?
The InChIKey is WXJJODBZTLRILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-2-3-5-10-7-4-6-11-8(9)12-7/h4,6H,2-3,5H2,1H3,(H3,9,10,11,12).
What are the key properties of 4-N-butylpyrimidine-2,4-diamine?
4-N-butylpyrimidine-2,4-diamine has a molecular weight of 166.23 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butylpyrimidine-2,4-diamine is sourced from PubChem (CID 57139455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).