3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol

C27H27N5O3 — CID 59789664

IUPAC3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol
SMILESCOc1cc(Nc2ccccc2)ccc1Nc1cc(-c2cccc(O)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H27N5O3/c1-34-25-17-21(28-20-7-3-2-4-8-20)10-11-23(25)29-26-18-24(19-6-5-9-22(33)16-19)30-27(31-26)32-12-14-35-15-13-32/h2-11,16-18,28,33H,12-15H2,1H3,(H,29,30,31)
InChIKeyFFIGUQVTXCBLOH-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.18
Rot. Bonds7

About 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol

3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol (PubChem CID 59789664) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol
PubChem CID59789664
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol
SMILESCOc1cc(Nc2ccccc2)ccc1Nc1cc(-c2cccc(O)c2)nc(N2CCOCC2)n1
InChIInChI=1S/C27H27N5O3/c1-34-25-17-21(28-20-7-3-2-4-8-20)10-11-23(25)29-26-18-24(19-6-5-9-22(33)16-19)30-27(31-26)32-12-14-35-15-13-32/h2-11,16-18,28,33H,12-15H2,1H3,(H,29,30,31)
InChIKeyFFIGUQVTXCBLOH-UHFFFAOYSA-N
XLogP5.18
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol?
The IUPAC name of 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol (CID 59789664) is 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol?
The canonical SMILES for 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol is COc1cc(Nc2ccccc2)ccc1Nc1cc(-c2cccc(O)c2)nc(N2CCOCC2)n1.
What is the InChIKey of 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol?
The InChIKey is FFIGUQVTXCBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-34-25-17-21(28-20-7-3-2-4-8-20)10-11-23(25)29-26-18-24(19-6-5-9-22(33)16-19)30-27(31-26)32-12-14-35-15-13-32/h2-11,16-18,28,33H,12-15H2,1H3,(H,29,30,31).
What are the key properties of 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol?
3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol has a molecular weight of 469.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-anilino-2-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol is sourced from PubChem (CID 59789664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).