4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile

C26H30N6O — CID 18516981

IUPAC4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile
SMILESCC(C)(N)c1ccc(-c2nc(Nc3cccc(CCN4CCOCC4)c3)ncc2C#N)cc1
InChIInChI=1S/C26H30N6O/c1-26(2,28)22-8-6-20(7-9-22)24-21(17-27)18-29-25(31-24)30-23-5-3-4-19(16-23)10-11-32-12-14-33-15-13-32/h3-9,16,18H,10-15,28H2,1-2H3,(H,29,30,31)
InChIKeyGGRGTDIXAMZKGA-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.83
Rot. Bonds7

About 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile

4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile (PubChem CID 18516981) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile
PubChem CID18516981
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile
SMILESCC(C)(N)c1ccc(-c2nc(Nc3cccc(CCN4CCOCC4)c3)ncc2C#N)cc1
InChIInChI=1S/C26H30N6O/c1-26(2,28)22-8-6-20(7-9-22)24-21(17-27)18-29-25(31-24)30-23-5-3-4-19(16-23)10-11-32-12-14-33-15-13-32/h3-9,16,18H,10-15,28H2,1-2H3,(H,29,30,31)
InChIKeyGGRGTDIXAMZKGA-UHFFFAOYSA-N
XLogP3.83
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile (CID 18516981) is 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile is CC(C)(N)c1ccc(-c2nc(Nc3cccc(CCN4CCOCC4)c3)ncc2C#N)cc1.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is GGRGTDIXAMZKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-26(2,28)22-8-6-20(7-9-22)24-21(17-27)18-29-25(31-24)30-23-5-3-4-19(16-23)10-11-32-12-14-33-15-13-32/h3-9,16,18H,10-15,28H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile?
4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 442.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)phenyl]-2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 18516981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).