4-N-butyl-6-methylpyrimidine-2,4-diamine

C9H16N4 — CID 57279993

IUPAC4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1cc(C)nc(N)n1
InChIInChI=1S/C9H16N4/c1-3-4-5-11-8-6-7(2)12-9(10)13-8/h6H,3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyXIRFHIRITYSMMT-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.58
Rot. Bonds4

About 4-N-butyl-6-methylpyrimidine-2,4-diamine

4-N-butyl-6-methylpyrimidine-2,4-diamine (PubChem CID 57279993) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-N-butyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methylpyrimidine-2,4-diamine
PubChem CID57279993
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1cc(C)nc(N)n1
InChIInChI=1S/C9H16N4/c1-3-4-5-11-8-6-7(2)12-9(10)13-8/h6H,3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyXIRFHIRITYSMMT-UHFFFAOYSA-N
XLogP1.58
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.58
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-butyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methylpyrimidine-2,4-diamine (CID 57279993) is 4-N-butyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methylpyrimidine-2,4-diamine is CCCCNc1cc(C)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is XIRFHIRITYSMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-3-4-5-11-8-6-7(2)12-9(10)13-8/h6H,3-5H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 4-N-butyl-6-methylpyrimidine-2,4-diamine?
4-N-butyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 180.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 57279993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).