5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine

C11H19BrN4O — CID 80773193

IUPAC5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NCCCOCC)n1
InChIInChI=1S/C11H19BrN4O/c1-3-13-11-15-8-9(12)10(16-11)14-6-5-7-17-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyYPWQKRYLWQWVFV-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.51
Rot. Bonds8

About 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine

5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 80773193) has the molecular formula C11H19BrN4O and a molecular weight of 303.20 g/mol. Its IUPAC name is 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine
PubChem CID80773193
Molecular FormulaC11H19BrN4O
Molecular Weight303.20 g/mol
Exact Mass302.07
IUPAC Name5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NCCCOCC)n1
InChIInChI=1S/C11H19BrN4O/c1-3-13-11-15-8-9(12)10(16-11)14-6-5-7-17-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyYPWQKRYLWQWVFV-UHFFFAOYSA-N
XLogP2.51
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.51
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-bromo-2-N-ethyl-4-N-(4-methoxybutyl)pyrimidine-2,4-diamine
CID 80813928
5-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]pentanamide
CID 114162870
5-bromo-N-(3-ethoxypropyl)pyrimidin-4-amine
CID 66343219
5-bromo-4-N-(2-cyclopentylethyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80790917
5-bromo-4-N-(3-ethoxypropyl)-6-N-ethylpyrimidine-4,6-diamine
CID 114071942
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
5-bromo-2-N-ethyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 80776985
5-bromo-4-N-(4-methoxybutyl)-2-N-methylpyrimidine-2,4-diamine
CID 80813067
5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine
CID 80861009
5-bromo-4-N-[2-(3,5-difluorophenyl)ethyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80803729
5-bromo-4-N-decyl-2-N-methylpyrimidine-2,4-diamine
CID 80854822
5-bromo-N-ethyl-4-[3-(2-methoxyethoxy)propoxy]pyrimidin-2-amine
CID 103408326

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine (CID 80773193) is 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Br)c(NCCCOCC)n1.
What is the InChIKey of 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is YPWQKRYLWQWVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4O/c1-3-13-11-15-8-9(12)10(16-11)14-6-5-7-17-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine?
5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 303.20 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80773193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).