5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine

C15H27BrN4 — CID 115565375

IUPAC5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCC)ncc1Br
InChIInChI=1S/C15H27BrN4/c1-3-5-6-7-8-9-11-17-14-13(16)12-19-15(20-14)18-10-4-2/h12H,3-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyGWHDZWUYTCXALX-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.83
Rot. Bonds11

About 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine

5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine (PubChem CID 115565375) has the molecular formula C15H27BrN4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
PubChem CID115565375
Molecular FormulaC15H27BrN4
Molecular Weight343.31 g/mol
Exact Mass342.14
IUPAC Name5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(NCCC)ncc1Br
InChIInChI=1S/C15H27BrN4/c1-3-5-6-7-8-9-11-17-14-13(16)12-19-15(20-14)18-10-4-2/h12H,3-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyGWHDZWUYTCXALX-UHFFFAOYSA-N
XLogP4.83
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.83
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

5-bromo-4-N-decyl-2-N-methylpyrimidine-2,4-diamine
CID 80854822
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
5-bromo-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80769891
5-bromo-4-N-tert-butyl-2-N-propylpyrimidine-2,4-diamine
CID 80768856
5-bromo-4-N-cyclobutyl-2-N-propylpyrimidine-2,4-diamine
CID 80826452
5-bromo-4-N-(2,3-dimethylbutyl)-2-N-propylpyrimidine-2,4-diamine
CID 80845273
5-bromo-2-N-ethyl-4-N-(4-methoxybutyl)pyrimidine-2,4-diamine
CID 80813928
5-bromo-2-N-propyl-4-N-(2,3,3-trimethylbutyl)pyrimidine-2,4-diamine
CID 83147667
5-bromo-2-N-butyl-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine
CID 166723883
5-bromo-2-N-propyl-4-N-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 80765776
2-[[5-bromo-2-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80843445
5-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]pentanamide
CID 114162870

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine (CID 115565375) is 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine is CCCCCCCCNc1nc(NCCC)ncc1Br.
What is the InChIKey of 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is GWHDZWUYTCXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN4/c1-3-5-6-7-8-9-11-17-14-13(16)12-19-15(20-14)18-10-4-2/h12H,3-11H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine?
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 343.31 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 115565375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).