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

C16H22N4 — CID 659917

IUPAC2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1cc(C)nc(NCc2ccccc2)n1
InChIInChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)
InChIKeyDPOXNTYFLHVMNX-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.61
Rot. Bonds7

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

2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine (PubChem CID 659917) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
PubChem CID659917
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1cc(C)nc(NCc2ccccc2)n1
InChIInChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20)
InChIKeyDPOXNTYFLHVMNX-UHFFFAOYSA-N
XLogP3.61
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.61
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 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine (CID 659917) is 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine is CCCCNc1cc(C)nc(NCc2ccccc2)n1.
What is the InChIKey of 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is DPOXNTYFLHVMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 270.38 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 659917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).