4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine

C31H42N4O2 — CID 71450100

IUPAC4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine
SMILESCCN(CC)CCOc1ccc(Nc2nc(C)cc(-c3ccc(OCCC4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C31H42N4O2/c1-4-35(5-2)20-22-37-29-17-13-27(14-18-29)33-31-32-24(3)23-30(34-31)26-11-15-28(16-12-26)36-21-19-25-9-7-6-8-10-25/h11-18,23,25H,4-10,19-22H2,1-3H3,(H,32,33,34)
InChIKeyXXQXCGRKMPAJHG-UHFFFAOYSA-N
MW502.70 g/mol
LogP7.27
Rot. Bonds13

About 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine

4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine (PubChem CID 71450100) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine
PubChem CID71450100
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine
SMILESCCN(CC)CCOc1ccc(Nc2nc(C)cc(-c3ccc(OCCC4CCCCC4)cc3)n2)cc1
InChIInChI=1S/C31H42N4O2/c1-4-35(5-2)20-22-37-29-17-13-27(14-18-29)33-31-32-24(3)23-30(34-31)26-11-15-28(16-12-26)36-21-19-25-9-7-6-8-10-25/h11-18,23,25H,4-10,19-22H2,1-3H3,(H,32,33,34)
InChIKeyXXQXCGRKMPAJHG-UHFFFAOYSA-N
XLogP7.27
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine (CID 71450100) is 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine is CCN(CC)CCOc1ccc(Nc2nc(C)cc(-c3ccc(OCCC4CCCCC4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine?
The InChIKey is XXQXCGRKMPAJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-4-35(5-2)20-22-37-29-17-13-27(14-18-29)33-31-32-24(3)23-30(34-31)26-11-15-28(16-12-26)36-21-19-25-9-7-6-8-10-25/h11-18,23,25H,4-10,19-22H2,1-3H3,(H,32,33,34).
What are the key properties of 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine?
4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine has a molecular weight of 502.70 g/mol, XLogP of 7.27, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclohexylethoxy)phenyl]-N-[4-[2-(diethylamino)ethoxy]phenyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 71450100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).