4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol

C27H28N4O — CID 44532334

IUPAC4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1cc(NCCc2ccc(O)cc2)nc(NCC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H28N4O/c1-20-18-26(28-17-16-21-12-14-24(32)15-13-21)31-27(30-20)29-19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18,25,32H,16-17,19H2,1H3,(H2,28,29,30,31)
InChIKeyGJYGJJLUIGRAQQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.39
Rot. Bonds9

About 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol

4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 44532334) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol
PubChem CID44532334
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1cc(NCCc2ccc(O)cc2)nc(NCC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H28N4O/c1-20-18-26(28-17-16-21-12-14-24(32)15-13-21)31-27(30-20)29-19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18,25,32H,16-17,19H2,1H3,(H2,28,29,30,31)
InChIKeyGJYGJJLUIGRAQQ-UHFFFAOYSA-N
XLogP5.39
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol (CID 44532334) is 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol is Cc1cc(NCCc2ccc(O)cc2)nc(NCC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is GJYGJJLUIGRAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-20-18-26(28-17-16-21-12-14-24(32)15-13-21)31-27(30-20)29-19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,18,25,32H,16-17,19H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol?
4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 424.55 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2,2-diphenylethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 44532334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).