6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine

C21H30ClN5O — CID 141224005

IUPAC6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
SMILESCc1nc(NC2CCC(NCCOc3ccc(Cl)cc3)CC2)cc(N(C)C)n1
InChIInChI=1S/C21H30ClN5O/c1-15-24-20(14-21(25-15)27(2)3)26-18-8-6-17(7-9-18)23-12-13-28-19-10-4-16(22)5-11-19/h4-5,10-11,14,17-18,23H,6-9,12-13H2,1-3H3,(H,24,25,26)
InChIKeyXEIIQNZAAXARQN-UHFFFAOYSA-N
MW403.96 g/mol
LogP3.90
Rot. Bonds8

About 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine

6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine (PubChem CID 141224005) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
PubChem CID141224005
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC Name6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
SMILESCc1nc(NC2CCC(NCCOc3ccc(Cl)cc3)CC2)cc(N(C)C)n1
InChIInChI=1S/C21H30ClN5O/c1-15-24-20(14-21(25-15)27(2)3)26-18-8-6-17(7-9-18)23-12-13-28-19-10-4-16(22)5-11-19/h4-5,10-11,14,17-18,23H,6-9,12-13H2,1-3H3,(H,24,25,26)
InChIKeyXEIIQNZAAXARQN-UHFFFAOYSA-N
XLogP3.90
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine (CID 141224005) is 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine is Cc1nc(NC2CCC(NCCOc3ccc(Cl)cc3)CC2)cc(N(C)C)n1.
What is the InChIKey of 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine?
The InChIKey is XEIIQNZAAXARQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O/c1-15-24-20(14-21(25-15)27(2)3)26-18-8-6-17(7-9-18)23-12-13-28-19-10-4-16(22)5-11-19/h4-5,10-11,14,17-18,23H,6-9,12-13H2,1-3H3,(H,24,25,26).
What are the key properties of 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine?
6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine has a molecular weight of 403.96 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 141224005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).