5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride

C15H20Cl2N4O — CID 44531876

IUPAC5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride
SMILESCCc1nc(N)nc(N)c1CCCOc1ccccc1Cl.Cl
InChIInChI=1S/C15H19ClN4O.ClH/c1-2-12-10(14(17)20-15(18)19-12)6-5-9-21-13-8-4-3-7-11(13)16;/h3-4,7-8H,2,5-6,9H2,1H3,(H4,17,18,19,20);1H
InChIKeyFKGHFGXNNOKCKC-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.29
Rot. Bonds6

About 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride

5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 44531876) has the molecular formula C15H20Cl2N4O and a molecular weight of 343.26 g/mol. Its IUPAC name is 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride
PubChem CID44531876
Molecular FormulaC15H20Cl2N4O
Molecular Weight343.26 g/mol
Exact Mass342.10
IUPAC Name5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride
SMILESCCc1nc(N)nc(N)c1CCCOc1ccccc1Cl.Cl
InChIInChI=1S/C15H19ClN4O.ClH/c1-2-12-10(14(17)20-15(18)19-12)6-5-9-21-13-8-4-3-7-11(13)16;/h3-4,7-8H,2,5-6,9H2,1H3,(H4,17,18,19,20);1H
InChIKeyFKGHFGXNNOKCKC-UHFFFAOYSA-N
XLogP3.29
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride (CID 44531876) is 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride is CCc1nc(N)nc(N)c1CCCOc1ccccc1Cl.Cl.
What is the InChIKey of 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is FKGHFGXNNOKCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O.ClH/c1-2-12-10(14(17)20-15(18)19-12)6-5-9-21-13-8-4-3-7-11(13)16;/h3-4,7-8H,2,5-6,9H2,1H3,(H4,17,18,19,20);1H.
What are the key properties of 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride?
5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 343.26 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chlorophenoxy)propyl]-6-ethylpyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44531876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).