4-N-benzyl-2-N-butylpyrimidine-2,4-diamine

C15H20N4 — CID 112883005

IUPAC4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCc2ccccc2)n1
InChIInChI=1S/C15H20N4/c1-2-3-10-16-15-17-11-9-14(19-15)18-12-13-7-5-4-6-8-13/h4-9,11H,2-3,10,12H2,1H3,(H2,16,17,18,19)
InChIKeyADXRKGCSPNKZKL-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.30
Rot. Bonds7

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

4-N-benzyl-2-N-butylpyrimidine-2,4-diamine (PubChem CID 112883005) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
PubChem CID112883005
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCc2ccccc2)n1
InChIInChI=1S/C15H20N4/c1-2-3-10-16-15-17-11-9-14(19-15)18-12-13-7-5-4-6-8-13/h4-9,11H,2-3,10,12H2,1H3,(H2,16,17,18,19)
InChIKeyADXRKGCSPNKZKL-UHFFFAOYSA-N
XLogP3.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.30
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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Related Compounds

4-N-butyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112882830
2-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112883014
2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112883016
4-N-butyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112882829
2-N-butyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112883006
4-N-[(4-chlorophenyl)methyl]-2-N-pentylpyrimidine-2,4-diamine
CID 112891913
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
4-N-benzyl-2-N-butan-2-ylpyrimidine-2,4-diamine
CID 112883682
4-N-benzyl-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889273
2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112889572
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine (CID 112883005) is 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine is CCCCNc1nccc(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine?
The InChIKey is ADXRKGCSPNKZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-2-3-10-16-15-17-11-9-14(19-15)18-12-13-7-5-4-6-8-13/h4-9,11H,2-3,10,12H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-butylpyrimidine-2,4-diamine has a molecular weight of 256.35 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-butylpyrimidine-2,4-diamine is sourced from PubChem (CID 112883005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).