5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine

C13H23BrN4O — CID 106014624

IUPAC5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCCCOC(C)C)c1Br
InChIInChI=1S/C13H23BrN4O/c1-4-15-12-11(14)13(18-9-17-12)16-7-5-6-8-19-10(2)3/h9-10H,4-8H2,1-3H3,(H2,15,16,17,18)
InChIKeyZOYIDBROTVIJLO-UHFFFAOYSA-N
MW331.26 g/mol
LogP3.29
Rot. Bonds9

About 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine

5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine (PubChem CID 106014624) has the molecular formula C13H23BrN4O and a molecular weight of 331.26 g/mol. Its IUPAC name is 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine
PubChem CID106014624
Molecular FormulaC13H23BrN4O
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCCCOC(C)C)c1Br
InChIInChI=1S/C13H23BrN4O/c1-4-15-12-11(14)13(18-9-17-12)16-7-5-6-8-19-10(2)3/h9-10H,4-8H2,1-3H3,(H2,15,16,17,18)
InChIKeyZOYIDBROTVIJLO-UHFFFAOYSA-N
XLogP3.29
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 53.29
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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Related Compounds

5-methyl-4-N-(4-propan-2-yloxybutyl)-6-N-propylpyrimidine-4,6-diamine
CID 106014837
5-bromo-4-N-(3-ethoxypropyl)-6-N-ethylpyrimidine-4,6-diamine
CID 114071942
6-chloro-5-ethyl-N-(4-propan-2-yloxybutyl)pyrimidin-4-amine
CID 106013674
2-[3-[[5-bromo-6-(ethylamino)pyrimidin-4-yl]amino]propoxy]ethanol
CID 114172031
4-chloro-6-(4-propan-2-yloxybutylamino)pyrimidine-5-carbaldehyde
CID 114137328
5-bromo-3-fluoro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 104925322
8-bromo-N-(3-propan-2-yloxypropyl)quinazolin-4-amine
CID 110431549
4-N-(2-propan-2-yloxyethyl)-5-propylpyrimidine-4,6-diamine
CID 113450992
6-methyl-N-(3-propan-2-yloxypropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430251
3,5-difluoro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 106012540
3,5-dichloro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 114137188
6-(2-methoxyethoxy)-4-N-(3-propan-2-yloxypropyl)pyrimidine-4,5-diamine
CID 82455281

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine (CID 106014624) is 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine is CCNc1ncnc(NCCCCOC(C)C)c1Br.
What is the InChIKey of 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine?
The InChIKey is ZOYIDBROTVIJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O/c1-4-15-12-11(14)13(18-9-17-12)16-7-5-6-8-19-10(2)3/h9-10H,4-8H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine?
5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine has a molecular weight of 331.26 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-N-ethyl-4-N-(4-propan-2-yloxybutyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106014624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).