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

C16H22N4 — CID 135271006

IUPAC5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccccc1
InChIInChI=1S/C16H22N4/c1-3-4-10-18-15-14(12(2)19-16(17)20-15)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H3,17,18,19,20)
InChIKeyPAZGTLUPBJUMGJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.17
Rot. Bonds6

About 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine

5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine (PubChem CID 135271006) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
PubChem CID135271006
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1Cc1ccccc1
InChIInChI=1S/C16H22N4/c1-3-4-10-18-15-14(12(2)19-16(17)20-15)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H3,17,18,19,20)
InChIKeyPAZGTLUPBJUMGJ-UHFFFAOYSA-N
XLogP3.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.17
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 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine (CID 135271006) is 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is PAZGTLUPBJUMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-3-4-10-18-15-14(12(2)19-16(17)20-15)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine?
5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 270.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 135271006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).