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

C9H16N4O — CID 103817396

IUPAC4-N-butyl-6-methoxypyrimidine-2,4-diamine
SMILESCCCCNc1cc(OC)nc(N)n1
InChIInChI=1S/C9H16N4O/c1-3-4-5-11-7-6-8(14-2)13-9(10)12-7/h6H,3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyDTPSRXZOMBGQJE-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.28
Rot. Bonds5

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

4-N-butyl-6-methoxypyrimidine-2,4-diamine (PubChem CID 103817396) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-N-butyl-6-methoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methoxypyrimidine-2,4-diamine
PubChem CID103817396
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name4-N-butyl-6-methoxypyrimidine-2,4-diamine
SMILESCCCCNc1cc(OC)nc(N)n1
InChIInChI=1S/C9H16N4O/c1-3-4-5-11-7-6-8(14-2)13-9(10)12-7/h6H,3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyDTPSRXZOMBGQJE-UHFFFAOYSA-N
XLogP1.28
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.28
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 4-N-butyl-6-methoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methoxypyrimidine-2,4-diamine (CID 103817396) is 4-N-butyl-6-methoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methoxypyrimidine-2,4-diamine is CCCCNc1cc(OC)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-methoxypyrimidine-2,4-diamine?
The InChIKey is DTPSRXZOMBGQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-3-4-5-11-7-6-8(14-2)13-9(10)12-7/h6H,3-5H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 4-N-butyl-6-methoxypyrimidine-2,4-diamine?
4-N-butyl-6-methoxypyrimidine-2,4-diamine has a molecular weight of 196.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methoxypyrimidine-2,4-diamine is sourced from PubChem (CID 103817396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).