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

C21H22N4O3 — CID 52947717

IUPAC3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol
SMILESCOc1ccc(Nc2cc(-c3cccc(O)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-18-7-5-16(6-8-18)22-20-14-19(15-3-2-4-17(26)13-15)23-21(24-20)25-9-11-28-12-10-25/h2-8,13-14,26H,9-12H2,1H3,(H,22,23,24)
InChIKeyBXAAXKGYDALFGB-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.44
Rot. Bonds5

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

3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol (PubChem CID 52947717) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol
PubChem CID52947717
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol
SMILESCOc1ccc(Nc2cc(-c3cccc(O)c3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-18-7-5-16(6-8-18)22-20-14-19(15-3-2-4-17(26)13-15)23-21(24-20)25-9-11-28-12-10-25/h2-8,13-14,26H,9-12H2,1H3,(H,22,23,24)
InChIKeyBXAAXKGYDALFGB-UHFFFAOYSA-N
XLogP3.44
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol?
The IUPAC name of 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol (CID 52947717) is 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol?
The canonical SMILES for 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol is COc1ccc(Nc2cc(-c3cccc(O)c3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol?
The InChIKey is BXAAXKGYDALFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-18-7-5-16(6-8-18)22-20-14-19(15-3-2-4-17(26)13-15)23-21(24-20)25-9-11-28-12-10-25/h2-8,13-14,26H,9-12H2,1H3,(H,22,23,24).
What are the key properties of 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol?
3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol has a molecular weight of 378.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methoxyanilino)-2-morpholin-4-ylpyrimidin-4-yl]phenol is sourced from PubChem (CID 52947717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).