5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine

C11H19BrN4O — CID 114072576

IUPAC5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(C)CCOCC)c1Br
InChIInChI=1S/C11H19BrN4O/c1-4-13-10-9(12)11(15-8-14-10)16(3)6-7-17-5-2/h8H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyNHJFQUOWCCCBTP-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.14
Rot. Bonds7

About 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine

5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine (PubChem CID 114072576) has the molecular formula C11H19BrN4O and a molecular weight of 303.20 g/mol. Its IUPAC name is 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
PubChem CID114072576
Molecular FormulaC11H19BrN4O
Molecular Weight303.20 g/mol
Exact Mass302.07
IUPAC Name5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(C)CCOCC)c1Br
InChIInChI=1S/C11H19BrN4O/c1-4-13-10-9(12)11(15-8-14-10)16(3)6-7-17-5-2/h8H,4-7H2,1-3H3,(H,13,14,15)
InChIKeyNHJFQUOWCCCBTP-UHFFFAOYSA-N
XLogP2.14
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine (CID 114072576) is 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine is CCNc1ncnc(N(C)CCOCC)c1Br.
What is the InChIKey of 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is NHJFQUOWCCCBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4O/c1-4-13-10-9(12)11(15-8-14-10)16(3)6-7-17-5-2/h8H,4-7H2,1-3H3,(H,13,14,15).
What are the key properties of 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine?
5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 303.20 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-ethoxyethyl)-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 114072576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).