3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol

C21H23N3O2 — CID 70976989

IUPAC3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
SMILESCOc1cc(-c2cc(NC(C)c3cccc(O)c3)nc(C)n2)ccc1C
InChIInChI=1S/C21H23N3O2/c1-13-8-9-17(11-20(13)26-4)19-12-21(24-15(3)23-19)22-14(2)16-6-5-7-18(25)10-16/h5-12,14,25H,1-4H3,(H,22,23,24)
InChIKeyYKWBDTUXFVBUHA-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.65
Rot. Bonds5

About 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol

3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 70976989) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
PubChem CID70976989
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
SMILESCOc1cc(-c2cc(NC(C)c3cccc(O)c3)nc(C)n2)ccc1C
InChIInChI=1S/C21H23N3O2/c1-13-8-9-17(11-20(13)26-4)19-12-21(24-15(3)23-19)22-14(2)16-6-5-7-18(25)10-16/h5-12,14,25H,1-4H3,(H,22,23,24)
InChIKeyYKWBDTUXFVBUHA-UHFFFAOYSA-N
XLogP4.65
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol (CID 70976989) is 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol is COc1cc(-c2cc(NC(C)c3cccc(O)c3)nc(C)n2)ccc1C.
What is the InChIKey of 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is YKWBDTUXFVBUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-8-9-17(11-20(13)26-4)19-12-21(24-15(3)23-19)22-14(2)16-6-5-7-18(25)10-16/h5-12,14,25H,1-4H3,(H,22,23,24).
What are the key properties of 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 349.43 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(3-methoxy-4-methylphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 70976989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).