5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride

C20H28Cl2N4O2 — CID 3050349

IUPAC5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(Cl)cc1C1CCCCC1.Cl
InChIInChI=1S/C20H27ClN4O2.ClH/c1-13-18(19(22)25-20(23)24-13)27-11-5-10-26-17-9-8-15(21)12-16(17)14-6-3-2-4-7-14;/h8-9,12,14H,2-7,10-11H2,1H3,(H4,22,23,24,25);1H
InChIKeyOKXXLPWPWVRQNQ-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.92
Rot. Bonds7

About 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride

5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (PubChem CID 3050349) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
PubChem CID3050349
Molecular FormulaC20H28Cl2N4O2
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride
SMILESCc1nc(N)nc(N)c1OCCCOc1ccc(Cl)cc1C1CCCCC1.Cl
InChIInChI=1S/C20H27ClN4O2.ClH/c1-13-18(19(22)25-20(23)24-13)27-11-5-10-26-17-9-8-15(21)12-16(17)14-6-3-2-4-7-14;/h8-9,12,14H,2-7,10-11H2,1H3,(H4,22,23,24,25);1H
InChIKeyOKXXLPWPWVRQNQ-UHFFFAOYSA-N
XLogP4.92
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.92
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 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride (CID 3050349) is 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is Cc1nc(N)nc(N)c1OCCCOc1ccc(Cl)cc1C1CCCCC1.Cl.
What is the InChIKey of 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
The InChIKey is OKXXLPWPWVRQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2.ClH/c1-13-18(19(22)25-20(23)24-13)27-11-5-10-26-17-9-8-15(21)12-16(17)14-6-3-2-4-7-14;/h8-9,12,14H,2-7,10-11H2,1H3,(H4,22,23,24,25);1H.
What are the key properties of 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride?
5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride has a molecular weight of 427.38 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-cyclohexylphenoxy)propoxy]-6-methylpyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 3050349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).